# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lch0826ge
_database_code_depnum_ccdc_archive 'CCDC 2368313'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-07-05 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
K(C12H24O6)[GeC4(CH3)2(Si(CH3)3)2Si(C15H23N2)]
_chemical_formula_sum            'C39 H71 Ge K N2 O6 Si3'
_chemical_formula_weight         859.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4586(4)
_cell_length_b                   13.0885(4)
_cell_length_c                   17.1275(6)
_cell_angle_alpha                95.5876(14)
_cell_angle_beta                 95.5032(14)
_cell_angle_gamma                115.7735(12)
_cell_volume                     2473.14(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9820
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      29.92

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.816
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137762
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.749
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14466
_reflns_number_gt                12038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14466
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.21904(2) 0.23466(2) 0.29512(2) 0.03718(5) Uani 1 1 d . . . . .
K1 K 0.04201(3) 0.37360(3) 0.33298(2) 0.04296(8) Uani 1 1 d . . . . .
Si1 Si 0.35626(5) 0.09846(5) 0.35084(3) 0.04570(11) Uani 1 1 d . . . . .
Si2 Si 0.15721(5) 0.00229(4) 0.19243(3) 0.04698(11) Uani 1 1 d . . . . .
Si3 Si 0.30941(4) 0.47361(4) 0.24681(3) 0.03440(9) Uani 1 1 d . . . . .
O1 O 0.16057(15) 0.4836(2) 0.48426(10) 0.0778(5) Uani 1 1 d . . . . .
O2 O 0.11146(14) 0.61479(14) 0.37914(10) 0.0661(4) Uani 1 1 d . . . . .
O3 O -0.02495(14) 0.50542(14) 0.23226(10) 0.0633(4) Uani 1 1 d . . . . .
O4 O -0.17935(15) 0.27370(15) 0.21549(10) 0.0704(4) Uani 1 1 d . . . . .
O5 O -0.13431(15) 0.13975(14) 0.31671(12) 0.0728(5) Uani 1 1 d . . . . .
O6 O 0.00097(16) 0.24798(19) 0.46795(11) 0.0761(5) Uani 1 1 d . . . . .
N1 N 0.46377(12) 0.59986(11) 0.24942(8) 0.0361(3) Uani 1 1 d . . . . .
N2 N 0.32915(12) 0.52734(12) 0.14720(8) 0.0375(3) Uani 1 1 d . . . . .
C1 C 0.32712(13) 0.34149(13) 0.24028(9) 0.0338(3) Uani 1 1 d . . . . .
C2 C 0.40229(14) 0.29903(13) 0.20266(9) 0.0350(3) Uani 1 1 d . . . . .
C3 C 0.38470(14) 0.19033(14) 0.21042(9) 0.0368(3) Uani 1 1 d . . . . .
C4 C 0.28829(14) 0.12327(13) 0.25753(9) 0.0358(3) Uani 1 1 d . . . . .
C5 C 0.49852(17) 0.37467(16) 0.15822(12) 0.0478(4) Uani 1 1 d . . . . .
H5A H 0.573551 0.420360 0.195272 0.072 Uiso 1 1 calc R U . . .
H5B H 0.471912 0.426070 0.133752 0.072 Uiso 1 1 calc R U . . .
H5C H 0.512455 0.326588 0.116831 0.072 Uiso 1 1 calc R U . . .
C6 C 0.46347(19) 0.14054(17) 0.17723(13) 0.0519(4) Uani 1 1 d . . . . .
H6A H 0.466067 0.149640 0.121219 0.078 Uiso 1 1 calc R U . . .
H6B H 0.429902 0.058771 0.181871 0.078 Uiso 1 1 calc R U . . .
H6C H 0.545316 0.181057 0.207164 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2498(2) 0.0449(2) 0.42440(14) 0.0681(6) Uani 1 1 d . . . . .
H7A H 0.224806 0.103572 0.442327 0.102 Uiso 1 1 calc R U . . .
H7B H 0.290309 0.028773 0.470059 0.102 Uiso 1 1 calc R U . . .
H7C H 0.178619 -0.025527 0.399239 0.102 Uiso 1 1 calc R U . . .
C8 C 0.4873(3) 0.2357(2) 0.39902(17) 0.0846(8) Uani 1 1 d . . . . .
H8A H 0.545296 0.263346 0.362009 0.127 Uiso 1 1 calc R U . . .
H8B H 0.526247 0.222743 0.446925 0.127 Uiso 1 1 calc R U . . .
H8C H 0.459124 0.293225 0.413445 0.127 Uiso 1 1 calc R U . . .
C9 C 0.4172(3) -0.0105(2) 0.33722(18) 0.0764(7) Uani 1 1 d . . . . .
H9A H 0.352743 -0.083904 0.309463 0.115 Uiso 1 1 calc R U . . .
H9B H 0.447241 -0.021241 0.389285 0.115 Uiso 1 1 calc R U . . .
H9C H 0.483295 0.017031 0.305862 0.115 Uiso 1 1 calc R U . . .
C10 C 0.0271(2) -0.0741(2) 0.24588(17) 0.0699(6) Uani 1 1 d . . . . .
H10A H 0.051881 -0.109539 0.287283 0.105 Uiso 1 1 calc R U . . .
H10B H -0.040300 -0.133700 0.208077 0.105 Uiso 1 1 calc R U . . .
H10C H 0.001673 -0.018926 0.270199 0.105 Uiso 1 1 calc R U . . .
C11 C 0.1022(3) 0.0564(2) 0.10733(16) 0.0809(8) Uani 1 1 d . . . . .
H11A H 0.056402 0.096098 0.126129 0.121 Uiso 1 1 calc R U . . .
H11B H 0.050155 -0.008539 0.065950 0.121 Uiso 1 1 calc R U . . .
H11C H 0.171413 0.109825 0.085510 0.121 Uiso 1 1 calc R U . . .
C12 C 0.1915(3) -0.1143(2) 0.14422(17) 0.0747(7) Uani 1 1 d . . . . .
H12A H 0.249885 -0.082535 0.108026 0.112 Uiso 1 1 calc R U . . .
H12B H 0.116967 -0.176889 0.114348 0.112 Uiso 1 1 calc R U . . .
H12C H 0.225284 -0.143846 0.185315 0.112 Uiso 1 1 calc R U . . .
C13 C 0.43406(14) 0.61701(13) 0.17658(9) 0.0352(3) Uani 1 1 d . . . . .
C14 C 0.50187(16) 0.71662(14) 0.13623(10) 0.0394(3) Uani 1 1 d . . . . .
C15 C 0.46727(19) 0.80352(16) 0.13058(11) 0.0481(4) Uani 1 1 d . . . . .
H15 H 0.402483 0.803093 0.155860 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5274(2) 0.89105(17) 0.08795(13) 0.0615(5) Uani 1 1 d . . . . .
H16 H 0.502930 0.949883 0.083699 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6220(3) 0.89325(18) 0.05192(13) 0.0689(7) Uani 1 1 d . . . . .
H17 H 0.662099 0.952951 0.022372 0.083 Uiso 1 1 calc R U . . .
C18 C 0.6586(2) 0.8088(2) 0.05865(14) 0.0699(7) Uani 1 1 d . . . . .
H18 H 0.724932 0.811010 0.034403 0.084 Uiso 1 1 calc R U . . .
C19 C 0.5993(2) 0.72072(17) 0.10056(13) 0.0555(5) Uani 1 1 d . . . . .
H19 H 0.625026 0.662763 0.105047 0.067 Uiso 1 1 calc R U . . .
C20 C 0.25208(16) 0.49644(16) 0.06973(10) 0.0441(4) Uani 1 1 d . . . . .
C21 C 0.1699(3) 0.3687(2) 0.06191(15) 0.0789(8) Uani 1 1 d . . . . .
H21A H 0.218852 0.327210 0.066817 0.118 Uiso 1 1 calc R U . . .
H21B H 0.118410 0.341788 0.009948 0.118 Uiso 1 1 calc R U . . .
H21C H 0.119301 0.354462 0.103919 0.118 Uiso 1 1 calc R U . . .
C22 C 0.3265(2) 0.5180(3) 0.00162(12) 0.0674(6) Uani 1 1 d . . . . .
H22A H 0.370273 0.600791 0.001221 0.101 Uiso 1 1 calc R U . . .
H22B H 0.272628 0.480774 -0.048970 0.101 Uiso 1 1 calc R U . . .
H22C H 0.384246 0.486152 0.009002 0.101 Uiso 1 1 calc R U . . .
C23 C 0.1774(2) 0.5629(2) 0.06750(14) 0.0644(6) Uani 1 1 d . . . . .
H23A H 0.134989 0.552988 0.113599 0.097 Uiso 1 1 calc R U . . .
H23B H 0.118547 0.533728 0.018659 0.097 Uiso 1 1 calc R U . . .
H23C H 0.230819 0.644569 0.068804 0.097 Uiso 1 1 calc R U . . .
C24 C 0.55954(15) 0.67806(15) 0.31450(11) 0.0435(4) Uani 1 1 d . . . . .
C25 C 0.5475(2) 0.6095(2) 0.38330(12) 0.0602(5) Uani 1 1 d . . . . .
H25A H 0.467147 0.585548 0.398376 0.090 Uiso 1 1 calc R U . . .
H25B H 0.608955 0.657576 0.428814 0.090 Uiso 1 1 calc R U . . .
H25C H 0.558827 0.541455 0.366801 0.090 Uiso 1 1 calc R U . . .
C26 C 0.5412(2) 0.78371(17) 0.34023(13) 0.0574(5) Uani 1 1 d . . . . .
H26A H 0.554174 0.830442 0.297480 0.086 Uiso 1 1 calc R U . . .
H26B H 0.598835 0.829207 0.388006 0.086 Uiso 1 1 calc R U . . .
H26C H 0.458781 0.759241 0.351718 0.086 Uiso 1 1 calc R U . . .
C27 C 0.68493(19) 0.7149(2) 0.29129(15) 0.0665(6) Uani 1 1 d . . . . .
H27A H 0.695192 0.646619 0.273648 0.100 Uiso 1 1 calc R U . . .
H27B H 0.746280 0.761243 0.337256 0.100 Uiso 1 1 calc R U . . .
H27C H 0.693783 0.760466 0.248065 0.100 Uiso 1 1 calc R U . . .
C28 C 0.1842(2) 0.5981(3) 0.50832(17) 0.0890(10) Uani 1 1 d . . . . .
H28A H 0.252253 0.634335 0.552762 0.107 Uiso 1 1 calc R U . . .
H28B H 0.112307 0.600663 0.526730 0.107 Uiso 1 1 calc R U . . .
C29 C 0.2147(2) 0.6611(3) 0.4397(2) 0.0922(10) Uani 1 1 d . . . . .
H29A H 0.239784 0.743726 0.456775 0.111 Uiso 1 1 calc R U . . .
H29B H 0.282605 0.653335 0.418703 0.111 Uiso 1 1 calc R U . . .
C30 C 0.1328(3) 0.6692(2) 0.31155(19) 0.0771(7) Uani 1 1 d . . . . .
H30A H 0.192071 0.653239 0.284710 0.092 Uiso 1 1 calc R U . . .
H30B H 0.165920 0.753351 0.327003 0.092 Uiso 1 1 calc R U . . .
C31 C 0.0174(3) 0.6245(2) 0.25771(18) 0.0762(7) Uani 1 1 d . . . . .
H31A H -0.042575 0.637595 0.285578 0.091 Uiso 1 1 calc R U . . .
H31B H 0.028832 0.665379 0.211177 0.091 Uiso 1 1 calc R U . . .
C32 C -0.1365(3) 0.4577(3) 0.18392(19) 0.0881(9) Uani 1 1 d . . . . .
H32A H -0.133068 0.501856 0.139677 0.106 Uiso 1 1 calc R U . . .
H32B H -0.198691 0.460190 0.214913 0.106 Uiso 1 1 calc R U . . .
C33 C -0.1674(3) 0.3388(3) 0.15259(16) 0.0851(8) Uani 1 1 d . . . . .
H33A H -0.244214 0.304966 0.115190 0.102 Uiso 1 1 calc R U . . .
H33B H -0.103616 0.336586 0.123212 0.102 Uiso 1 1 calc R U . . .
C34 C -0.2082(3) 0.1599(3) 0.19018(19) 0.0879(8) Uani 1 1 d . . . . .
H34A H -0.139312 0.154525 0.169058 0.106 Uiso 1 1 calc R U . . .
H34B H -0.278470 0.126351 0.147181 0.106 Uiso 1 1 calc R U . . .
C35 C -0.2373(3) 0.0954(2) 0.2580(2) 0.0932(10) Uani 1 1 d . . . . .
H35A H -0.304423 0.102882 0.280266 0.112 Uiso 1 1 calc R U . . .
H35B H -0.262837 0.012941 0.239800 0.112 Uiso 1 1 calc R U . . .
C36 C -0.1536(3) 0.0839(3) 0.3840(2) 0.0865(9) Uani 1 1 d . . . . .
H36A H -0.185002 0.000151 0.367793 0.104 Uiso 1 1 calc R U . . .
H36B H -0.213858 0.097608 0.411281 0.104 Uiso 1 1 calc R U . . .
C37 C -0.0377(3) 0.1296(3) 0.43854(18) 0.0835(9) Uani 1 1 d . . . . .
H37A H -0.048014 0.085545 0.483411 0.100 Uiso 1 1 calc R U . . .
H37B H 0.024070 0.121131 0.409964 0.100 Uiso 1 1 calc R U . . .
C38 C 0.1127(3) 0.2971(4) 0.51720(17) 0.0922(10) Uani 1 1 d . . . . .
H38A H 0.175104 0.293631 0.486890 0.111 Uiso 1 1 calc R U . . .
H38B H 0.108513 0.253724 0.561967 0.111 Uiso 1 1 calc R U . . .
C39 C 0.1456(3) 0.4192(4) 0.54837(15) 0.0964(12) Uani 1 1 d . . . . .
H39A H 0.081384 0.422871 0.576591 0.116 Uiso 1 1 calc R U . . .
H39B H 0.221581 0.452381 0.586541 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C1 1.8739(14) . ?
Ge1 C4 2.0741(15) . ?
Ge1 K1 3.4820(4) . ?
K1 O1 2.7675(17) . ?
K1 O5 2.8532(17) . ?
K1 O3 2.8644(15) . ?
K1 O2 2.8891(17) . ?
K1 O6 2.9231(16) . ?
K1 O4 2.9414(16) . ?
K1 Si3 3.5379(5) . ?
Si1 C4 1.8594(17) . ?
Si1 C8 1.864(3) . ?
Si1 C7 1.877(2) . ?
Si1 C9 1.892(2) . ?
Si2 C4 1.8643(17) . ?
Si2 C10 1.876(2) . ?
Si2 C11 1.878(2) . ?
Si2 C12 1.892(2) . ?
Si3 C1 1.8304(15) . ?
Si3 N2 1.9050(13) . ?
Si3 N1 1.9070(14) . ?
Si3 C13 2.3757(15) . ?
O1 C28 1.405(4) . ?
O1 C39 1.427(4) . ?
O2 C30 1.405(3) . ?
O2 C29 1.429(3) . ?
O3 C32 1.390(3) . ?
O3 C31 1.416(3) . ?
O4 C34 1.384(3) . ?
O4 C33 1.417(3) . ?
O5 C35 1.409(3) . ?
O5 C36 1.409(3) . ?
O6 C38 1.398(3) . ?
O6 C37 1.428(4) . ?
N1 C13 1.335(2) . ?
N1 C24 1.475(2) . ?
N2 C13 1.328(2) . ?
N2 C20 1.470(2) . ?
C1 C2 1.449(2) . ?
C2 C3 1.364(2) . ?
C2 C5 1.512(2) . ?
C3 C4 1.507(2) . ?
C3 C6 1.517(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.490(2) . ?
C14 C15 1.389(2) . ?
C14 C19 1.393(2) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.518(3) . ?
C20 C23 1.525(3) . ?
C20 C22 1.531(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.527(3) . ?
C24 C26 1.528(3) . ?
C24 C25 1.529(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.486(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.473(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.461(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.482(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.482(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.492(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ge1 C4 87.46(6) . . ?
C1 Ge1 K1 98.50(5) . . ?
C4 Ge1 K1 166.95(5) . . ?
O1 K1 O5 117.42(6) . . ?
O1 K1 O3 116.56(6) . . ?
O5 K1 O3 113.68(5) . . ?
O1 K1 O2 59.41(6) . . ?
O5 K1 O2 149.54(5) . . ?
O3 K1 O2 57.38(5) . . ?
O1 K1 O6 59.28(6) . . ?
O5 K1 O6 58.34(6) . . ?
O3 K1 O6 148.98(5) . . ?
O2 K1 O6 112.43(6) . . ?
O1 K1 O4 149.60(5) . . ?
O5 K1 O4 57.02(5) . . ?
O3 K1 O4 56.81(5) . . ?
O2 K1 O4 108.75(5) . . ?
O6 K1 O4 109.50(5) . . ?
O1 K1 Ge1 96.92(4) . . ?
O5 K1 Ge1 79.68(4) . . ?
O3 K1 Ge1 127.39(4) . . ?
O2 K1 Ge1 129.97(3) . . ?
O6 K1 Ge1 82.55(3) . . ?
O4 K1 Ge1 110.05(4) . . ?
O1 K1 Si3 94.02(4) . . ?
O5 K1 Si3 125.46(4) . . ?
O3 K1 Si3 84.89(3) . . ?
O2 K1 Si3 84.35(3) . . ?
O6 K1 Si3 125.03(3) . . ?
O4 K1 Si3 113.47(4) . . ?
Ge1 K1 Si3 51.650(9) . . ?
C4 Si1 C8 108.78(10) . . ?
C4 Si1 C7 114.34(9) . . ?
C8 Si1 C7 108.45(14) . . ?
C4 Si1 C9 114.95(11) . . ?
C8 Si1 C9 105.88(14) . . ?
C7 Si1 C9 103.95(11) . . ?
C4 Si2 C10 113.35(10) . . ?
C4 Si2 C11 110.12(10) . . ?
C10 Si2 C11 108.22(14) . . ?
C4 Si2 C12 114.69(10) . . ?
C10 Si2 C12 105.07(12) . . ?
C11 Si2 C12 104.83(14) . . ?
C1 Si3 N2 108.29(7) . . ?
C1 Si3 N1 108.46(6) . . ?
N2 Si3 N1 67.69(6) . . ?
C1 Si3 C13 116.21(6) . . ?
N2 Si3 C13 33.94(6) . . ?
N1 Si3 C13 34.15(6) . . ?
C1 Si3 K1 97.53(5) . . ?
N2 Si3 K1 126.38(4) . . ?
N1 Si3 K1 144.69(4) . . ?
C13 Si3 K1 144.35(4) . . ?
C28 O1 C39 113.1(2) . . ?
C28 O1 K1 120.02(16) . . ?
C39 O1 K1 119.81(19) . . ?
C30 O2 C29 112.9(2) . . ?
C30 O2 K1 108.79(14) . . ?
C29 O2 K1 108.40(17) . . ?
C32 O3 C31 111.8(2) . . ?
C32 O3 K1 121.23(15) . . ?
C31 O3 K1 119.16(15) . . ?
C34 O4 C33 113.4(2) . . ?
C34 O4 K1 108.48(16) . . ?
C33 O4 K1 111.46(14) . . ?
C35 O5 C36 113.2(2) . . ?
C35 O5 K1 120.68(15) . . ?
C36 O5 K1 119.59(18) . . ?
C38 O6 C37 112.2(2) . . ?
C38 O6 K1 104.77(16) . . ?
C37 O6 K1 108.02(14) . . ?
C13 N1 C24 130.26(14) . . ?
C13 N1 Si3 92.54(10) . . ?
C24 N1 Si3 133.29(11) . . ?
C13 N2 C20 131.51(14) . . ?
C13 N2 Si3 92.85(10) . . ?
C20 N2 Si3 134.95(11) . . ?
C2 C1 Si3 135.95(11) . . ?
C2 C1 Ge1 112.74(10) . . ?
Si3 C1 Ge1 111.30(7) . . ?
C3 C2 C1 117.70(13) . . ?
C3 C2 C5 121.76(14) . . ?
C1 C2 C5 120.52(14) . . ?
C2 C3 C4 117.45(13) . . ?
C2 C3 C6 121.67(14) . . ?
C4 C3 C6 120.78(14) . . ?
C3 C4 Si1 110.72(11) . . ?
C3 C4 Si2 111.47(11) . . ?
Si1 C4 Si2 120.25(8) . . ?
C3 C4 Ge1 104.64(10) . . ?
Si1 C4 Ge1 104.42(7) . . ?
Si2 C4 Ge1 103.61(7) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N1 105.74(13) . . ?
N2 C13 C14 126.43(14) . . ?
N1 C13 C14 127.81(15) . . ?
N2 C13 Si3 53.21(8) . . ?
N1 C13 Si3 53.31(8) . . ?
C14 C13 Si3 171.31(11) . . ?
C15 C14 C19 119.03(16) . . ?
C15 C14 C13 121.47(15) . . ?
C19 C14 C13 119.45(15) . . ?
C16 C15 C14 119.96(19) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.92(19) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
N2 C20 C21 105.47(15) . . ?
N2 C20 C23 110.38(15) . . ?
C21 C20 C23 110.1(2) . . ?
N2 C20 C22 111.52(15) . . ?
C21 C20 C22 108.9(2) . . ?
C23 C20 C22 110.30(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C27 111.76(16) . . ?
N1 C24 C26 110.74(15) . . ?
C27 C24 C26 110.02(18) . . ?
N1 C24 C25 105.69(14) . . ?
C27 C24 C25 109.15(17) . . ?
C26 C24 C25 109.36(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 108.6(2) . . ?
O1 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
O1 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O2 C29 C28 109.2(2) . . ?
O2 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O2 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O2 C30 C31 108.1(2) . . ?
O2 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
O2 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
O3 C31 C30 109.4(2) . . ?
O3 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
O3 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
O3 C32 C33 108.6(2) . . ?
O3 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O3 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O4 C33 C32 110.1(2) . . ?
O4 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
O4 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O4 C34 C35 109.2(3) . . ?
O4 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
O4 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
O5 C35 C34 109.2(2) . . ?
O5 C35 H35A 109.8 . . ?
C34 C35 H35A 109.8 . . ?
O5 C35 H35B 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O5 C36 C37 108.86(19) . . ?
O5 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
O5 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O6 C37 C36 109.6(2) . . ?
O6 C37 H37A 109.7 . . ?
C36 C37 H37A 109.7 . . ?
O6 C37 H37B 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
O6 C38 C39 109.6(2) . . ?
O6 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
O6 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O1 C39 C38 109.7(2) . . ?
O1 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
O1 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si3 C1 C2 37.03(19) . . . . ?
N1 Si3 C1 C2 -34.85(19) . . . . ?
C13 Si3 C1 C2 1.2(2) . . . . ?
K1 Si3 C1 C2 169.39(16) . . . . ?
N2 Si3 C1 Ge1 -141.97(7) . . . . ?
N1 Si3 C1 Ge1 146.15(7) . . . . ?
C13 Si3 C1 Ge1 -177.76(7) . . . . ?
K1 Si3 C1 Ge1 -9.61(8) . . . . ?
C4 Ge1 C1 C2 -1.12(12) . . . . ?
K1 Ge1 C1 C2 -169.46(11) . . . . ?
C4 Ge1 C1 Si3 178.12(9) . . . . ?
K1 Ge1 C1 Si3 9.79(8) . . . . ?
Si3 C1 C2 C3 -178.05(14) . . . . ?
Ge1 C1 C2 C3 0.93(19) . . . . ?
Si3 C1 C2 C5 3.4(3) . . . . ?
Ge1 C1 C2 C5 -177.65(13) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C5 C2 C3 C4 178.60(16) . . . . ?
C1 C2 C3 C6 -176.49(16) . . . . ?
C5 C2 C3 C6 2.1(3) . . . . ?
C2 C3 C4 Si1 -112.81(15) . . . . ?
C6 C3 C4 Si1 63.74(19) . . . . ?
C2 C3 C4 Si2 110.51(15) . . . . ?
C6 C3 C4 Si2 -72.94(18) . . . . ?
C2 C3 C4 Ge1 -0.85(18) . . . . ?
C6 C3 C4 Ge1 175.70(14) . . . . ?
C8 Si1 C4 C3 45.88(16) . . . . ?
C7 Si1 C4 C3 167.25(13) . . . . ?
C9 Si1 C4 C3 -72.61(15) . . . . ?
C8 Si1 C4 Si2 178.23(14) . . . . ?
C7 Si1 C4 Si2 -60.41(14) . . . . ?
C9 Si1 C4 Si2 59.74(14) . . . . ?
C8 Si1 C4 Ge1 -66.22(14) . . . . ?
C7 Si1 C4 Ge1 55.15(12) . . . . ?
C9 Si1 C4 Ge1 175.29(10) . . . . ?
C10 Si2 C4 C3 -173.53(13) . . . . ?
C11 Si2 C4 C3 -52.14(16) . . . . ?
C12 Si2 C4 C3 65.80(15) . . . . ?
C10 Si2 C4 Si1 54.44(14) . . . . ?
C11 Si2 C4 Si1 175.83(13) . . . . ?
C12 Si2 C4 Si1 -66.23(14) . . . . ?
C10 Si2 C4 Ge1 -61.53(12) . . . . ?
C11 Si2 C4 Ge1 59.86(13) . . . . ?
C12 Si2 C4 Ge1 177.80(10) . . . . ?
C20 N2 C13 N1 -179.04(16) . . . . ?
Si3 N2 C13 N1 9.64(12) . . . . ?
C20 N2 C13 C14 2.1(3) . . . . ?
Si3 N2 C13 C14 -169.17(14) . . . . ?
C20 N2 C13 Si3 171.3(2) . . . . ?
C24 N1 C13 N2 -169.17(15) . . . . ?
Si3 N1 C13 N2 -9.63(12) . . . . ?
C24 N1 C13 C14 9.6(3) . . . . ?
Si3 N1 C13 C14 169.16(14) . . . . ?
C24 N1 C13 Si3 -159.54(19) . . . . ?
N2 C13 C14 C15 76.9(2) . . . . ?
N1 C13 C14 C15 -101.7(2) . . . . ?
N2 C13 C14 C19 -100.5(2) . . . . ?
N1 C13 C14 C19 80.9(2) . . . . ?
C19 C14 C15 C16 1.8(3) . . . . ?
C13 C14 C15 C16 -175.64(18) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
C15 C14 C19 C18 -1.5(3) . . . . ?
C13 C14 C19 C18 176.0(2) . . . . ?
C13 N2 C20 C21 161.0(2) . . . . ?
Si3 N2 C20 C21 -31.3(2) . . . . ?
C13 N2 C20 C23 -80.1(2) . . . . ?
Si3 N2 C20 C23 87.6(2) . . . . ?
C13 N2 C20 C22 42.9(3) . . . . ?
Si3 N2 C20 C22 -149.39(16) . . . . ?
C13 N1 C24 C27 -62.0(2) . . . . ?
Si3 N1 C24 C27 146.72(15) . . . . ?
C13 N1 C24 C26 61.1(2) . . . . ?
Si3 N1 C24 C26 -90.23(18) . . . . ?
C13 N1 C24 C25 179.43(17) . . . . ?
Si3 N1 C24 C25 28.1(2) . . . . ?
C39 O1 C28 C29 172.3(2) . . . . ?
K1 O1 C28 C29 -37.1(3) . . . . ?
C30 O2 C29 C28 -179.6(2) . . . . ?
K1 O2 C29 C28 -59.0(3) . . . . ?
O1 C28 C29 O2 65.3(3) . . . . ?
C29 O2 C30 C31 -173.3(2) . . . . ?
K1 O2 C30 C31 66.3(2) . . . . ?
C32 O3 C31 C30 177.4(2) . . . . ?
K1 O3 C31 C30 27.7(3) . . . . ?
O2 C30 C31 O3 -63.3(3) . . . . ?
C31 O3 C32 C33 173.4(2) . . . . ?
K1 O3 C32 C33 -37.7(3) . . . . ?
C34 O4 C33 C32 -179.8(2) . . . . ?
K1 O4 C33 C32 -57.1(3) . . . . ?
O3 C32 C33 O4 63.0(3) . . . . ?
C33 O4 C34 C35 -171.3(2) . . . . ?
K1 O4 C34 C35 64.4(3) . . . . ?
C36 O5 C35 C34 179.6(3) . . . . ?
K1 O5 C35 C34 28.1(3) . . . . ?
O4 C34 C35 O5 -62.9(3) . . . . ?
C35 O5 C36 C37 174.9(3) . . . . ?
K1 O5 C36 C37 -33.2(3) . . . . ?
C38 O6 C37 C36 -177.5(2) . . . . ?
K1 O6 C37 C36 -62.5(2) . . . . ?
O5 C36 C37 O6 65.3(3) . . . . ?
C37 O6 C38 C39 -177.8(2) . . . . ?
K1 O6 C38 C39 65.2(2) . . . . ?
C28 O1 C39 C38 176.1(2) . . . . ?
K1 O1 C39 C38 25.5(3) . . . . ?
O6 C38 C39 O1 -63.8(3) . . . . ?

_refine_diff_density_max         0.577
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.050

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lch0825
_database_code_depnum_ccdc_archive 'CCDC 2368314'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-07-05 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'K(C4H8O)3 [SiC4(C6H5)2(Si(CH3)3)2(SiC15H23N2)] *1.67C4H8O *0.33C6H14'
_chemical_formula_sum            'C57.67 H93 K N2 O4.66 Si4'
_chemical_formula_weight         1040.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2492(5)
_cell_length_b                   13.0948(7)
_cell_length_c                   23.2301(13)
_cell_angle_alpha                103.325(2)
_cell_angle_beta                 91.573(2)
_cell_angle_gamma                93.515(2)
_cell_volume                     3025.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      30.01

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             1131
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.212
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8834
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            193642
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.602
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17724
_reflns_number_gt                15407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17724
_refine_ls_number_parameters     679
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.11180(4) 0.54712(4) 0.26541(2) 0.03061(11) Uani 1 1 d . . . . .
Si1 Si 0.31314(5) 0.37292(4) 0.19515(2) 0.01802(10) Uani 1 1 d . . . . .
Si2 Si 0.30413(6) 0.31732(5) 0.32663(2) 0.02664(12) Uani 1 1 d . . . . .
Si3 Si 0.42021(5) 0.53514(4) 0.11680(2) 0.01779(10) Uani 1 1 d . . . . .
Si4 Si 0.16359(5) 0.23550(4) 0.14260(2) 0.01694(10) Uani 1 1 d . . . . .
O2 O -0.11751(18) 0.43138(16) 0.24453(9) 0.0478(5) Uani 1 1 d . . . . .
O3 O 0.0093(2) 0.6354(2) 0.36838(9) 0.0645(7) Uani 1 1 d . . . . .
O4 O 0.01843(17) 0.71331(13) 0.23172(7) 0.0358(3) Uani 1 1 d . . . . .
N1 N 0.26606(15) 0.14909(12) 0.08984(6) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.14270(14) 0.25962(11) 0.06661(6) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.33636(18) 0.40398(15) 0.27545(7) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.39357(19) 0.50964(15) 0.29116(8) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.40548(18) 0.56291(14) 0.24454(8) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.36563(17) 0.50322(13) 0.18604(7) 0.0176(3) Uani 1 1 d . . . . .
C5 C 0.4373(2) 0.56208(18) 0.35334(8) 0.0305(4) Uani 1 1 d . . . . .
C6 C 0.5361(3) 0.5222(2) 0.38227(10) 0.0403(6) Uani 1 1 d . . . . .
H6 H 0.579120 0.463427 0.361389 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5732(3) 0.5672(3) 0.44165(11) 0.0602(10) Uani 1 1 d . . . . .
H7 H 0.639490 0.538144 0.460988 0.072 Uiso 1 1 calc R U . . .
C8 C 0.5129(4) 0.6543(3) 0.47210(11) 0.0707(12) Uani 1 1 d . . . . .
H8 H 0.537365 0.684735 0.512440 0.085 Uiso 1 1 calc R U . . .
C9 C 0.4174(4) 0.6967(3) 0.44381(12) 0.0644(10) Uani 1 1 d . . . . .
H9 H 0.377495 0.757417 0.464395 0.077 Uiso 1 1 calc R U . . .
C10 C 0.3791(3) 0.6505(2) 0.38475(10) 0.0439(6) Uani 1 1 d . . . . .
H10 H 0.312433 0.679878 0.365756 0.053 Uiso 1 1 calc R U . . .
C11 C 0.45447(19) 0.67522(15) 0.25467(8) 0.0230(3) Uani 1 1 d . . . . .
C12 C 0.5742(2) 0.71413(18) 0.28485(10) 0.0318(4) Uani 1 1 d . . . . .
H12 H 0.624928 0.668596 0.301250 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6195(3) 0.8185(2) 0.29104(12) 0.0429(6) Uani 1 1 d . . . . .
H13 H 0.701115 0.843459 0.311368 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5470(3) 0.88611(19) 0.26789(12) 0.0440(6) Uani 1 1 d . . . . .
H14 H 0.578628 0.957286 0.272099 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4283(3) 0.84983(17) 0.23860(11) 0.0375(5) Uani 1 1 d . . . . .
H15 H 0.377964 0.896096 0.222645 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3823(2) 0.74533(16) 0.23242(9) 0.0277(4) Uani 1 1 d . . . . .
H16 H 0.299962 0.721432 0.212589 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1787(2) 0.20695(18) 0.29462(9) 0.0313(4) Uani 1 1 d . . . . .
H17A H 0.099619 0.235756 0.281993 0.047 Uiso 1 1 calc R U . . .
H17B H 0.156971 0.167772 0.324691 0.047 Uiso 1 1 calc R U . . .
H17C H 0.213917 0.159661 0.260454 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2377(3) 0.3876(2) 0.39858(10) 0.0465(6) Uani 1 1 d . . . . .
H18A H 0.303889 0.440794 0.420245 0.070 Uiso 1 1 calc R U . . .
H18B H 0.215520 0.336802 0.422463 0.070 Uiso 1 1 calc R U . . .
H18C H 0.159044 0.421849 0.390548 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4510(3) 0.2482(2) 0.34411(14) 0.0492(7) Uani 1 1 d . . . . .
H19A H 0.487579 0.211249 0.307134 0.074 Uiso 1 1 calc R U . . .
H19B H 0.424559 0.197343 0.367371 0.074 Uiso 1 1 calc R U . . .
H19C H 0.517294 0.299999 0.366909 0.074 Uiso 1 1 calc R U . . .
C20 C 0.43594(19) 0.40910(15) 0.06042(8) 0.0226(3) Uani 1 1 d . . . . .
H20A H 0.512813 0.375118 0.070903 0.034 Uiso 1 1 calc R U . . .
H20B H 0.445919 0.424106 0.021292 0.034 Uiso 1 1 calc R U . . .
H20C H 0.357314 0.362172 0.059600 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3104(2) 0.61698(17) 0.08189(9) 0.0287(4) Uani 1 1 d . . . . .
H21A H 0.336780 0.615138 0.041449 0.043 Uiso 1 1 calc R U . . .
H21B H 0.318051 0.689813 0.105264 0.043 Uiso 1 1 calc R U . . .
H21C H 0.219521 0.588429 0.080855 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5876(2) 0.60467(16) 0.12512(9) 0.0265(4) Uani 1 1 d . . . . .
H22A H 0.651157 0.559820 0.137198 0.040 Uiso 1 1 calc R U . . .
H22B H 0.587572 0.670750 0.155287 0.040 Uiso 1 1 calc R U . . .
H22C H 0.611595 0.619758 0.087228 0.040 Uiso 1 1 calc R U . . .
C23 C 0.21450(16) 0.17849(13) 0.04308(7) 0.0165(3) Uani 1 1 d . . . . .
C24 C 0.22658(17) 0.12747(13) -0.02095(7) 0.0177(3) Uani 1 1 d . . . . .
C25 C 0.31715(19) 0.16894(14) -0.05486(8) 0.0211(3) Uani 1 1 d . . . . .
H25 H 0.372275 0.229679 -0.037147 0.025 Uiso 1 1 calc R U . . .
C26 C 0.3267(2) 0.12137(15) -0.11456(8) 0.0247(4) Uani 1 1 d . . . . .
H26 H 0.388594 0.149752 -0.137416 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2466(2) 0.03288(16) -0.14087(8) 0.0260(4) Uani 1 1 d . . . . .
H27 H 0.253296 0.000985 -0.181679 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1566(2) -0.00908(16) -0.10763(9) 0.0254(4) Uani 1 1 d . . . . .
H28 H 0.101509 -0.069728 -0.125534 0.030 Uiso 1 1 calc R U . . .
C29 C 0.14745(18) 0.03812(15) -0.04788(8) 0.0219(3) Uani 1 1 d . . . . .
H29 H 0.086195 0.008892 -0.025110 0.026 Uiso 1 1 calc R U . . .
C30 C 0.03995(17) 0.30970(14) 0.03913(8) 0.0188(3) Uani 1 1 d . . . . .
C31 C -0.00018(19) 0.40023(15) 0.08824(8) 0.0241(4) Uani 1 1 d . . . . .
H31A H -0.032396 0.372382 0.121304 0.036 Uiso 1 1 calc R U . . .
H31B H -0.069522 0.436274 0.072854 0.036 Uiso 1 1 calc R U . . .
H31C H 0.075657 0.450068 0.102022 0.036 Uiso 1 1 calc R U . . .
C32 C -0.07831(19) 0.23184(16) 0.01735(10) 0.0276(4) Uani 1 1 d . . . . .
H32A H -0.053009 0.175075 -0.014963 0.041 Uiso 1 1 calc R U . . .
H32B H -0.148555 0.268401 0.003049 0.041 Uiso 1 1 calc R U . . .
H32C H -0.109102 0.202181 0.050022 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0920(2) 0.35421(15) -0.01197(8) 0.0241(4) Uani 1 1 d . . . . .
H33A H 0.169345 0.402209 0.002132 0.036 Uiso 1 1 calc R U . . .
H33B H 0.024159 0.392516 -0.026668 0.036 Uiso 1 1 calc R U . . .
H33C H 0.115792 0.296385 -0.044033 0.036 Uiso 1 1 calc R U . . .
C34 C 0.36594(17) 0.07470(14) 0.09435(8) 0.0187(3) Uani 1 1 d . . . . .
C35 C 0.3911(2) 0.08188(17) 0.16044(9) 0.0279(4) Uani 1 1 d . . . . .
H35A H 0.418060 0.154745 0.180584 0.042 Uiso 1 1 calc R U . . .
H35B H 0.460570 0.036246 0.165747 0.042 Uiso 1 1 calc R U . . .
H35C H 0.310812 0.059249 0.177330 0.042 Uiso 1 1 calc R U . . .
C36 C 0.49245(18) 0.10691(15) 0.06778(9) 0.0239(4) Uani 1 1 d . . . . .
H36A H 0.475951 0.104401 0.025708 0.036 Uiso 1 1 calc R U . . .
H36B H 0.559223 0.058393 0.072035 0.036 Uiso 1 1 calc R U . . .
H36C H 0.523266 0.178593 0.088572 0.036 Uiso 1 1 calc R U . . .
C37 C 0.31586(19) -0.03848(15) 0.06470(9) 0.0248(4) Uani 1 1 d . . . . .
H37A H 0.234122 -0.056140 0.082269 0.037 Uiso 1 1 calc R U . . .
H37B H 0.381444 -0.086864 0.070684 0.037 Uiso 1 1 calc R U . . .
H37C H 0.299992 -0.044763 0.022189 0.037 Uiso 1 1 calc R U . . .
C38 C 0.0340(4) 0.8182(2) 0.26714(13) 0.0526(7) Uani 1 1 d . . . . .
H38A H 0.114086 0.827219 0.293139 0.063 Uiso 1 1 calc R U . . .
H38B H -0.041979 0.833306 0.292380 0.063 Uiso 1 1 calc R U . . .
C39 C 0.0442(4) 0.8917(2) 0.22640(14) 0.0541(7) Uani 1 1 d . . . . .
H39A H 0.126049 0.937668 0.235247 0.065 Uiso 1 1 calc R U . . .
H39B H -0.031114 0.936278 0.230233 0.065 Uiso 1 1 calc R U . . .
C40 C 0.0440(3) 0.8205(2) 0.16476(11) 0.0414(5) Uani 1 1 d . . . . .
H40A H -0.006414 0.849018 0.135804 0.050 Uiso 1 1 calc R U . . .
H40B H 0.134235 0.810703 0.151326 0.050 Uiso 1 1 calc R U . . .
C41 C -0.0214(3) 0.7189(2) 0.17313(11) 0.0429(6) Uani 1 1 d . . . . .
H41A H -0.117716 0.719475 0.169128 0.051 Uiso 1 1 calc R U . . .
H41B H 0.007478 0.658155 0.143555 0.051 Uiso 1 1 calc R U . . .
C42 C -0.2311(3) 0.4624(3) 0.2201(2) 0.0674(10) Uani 1 1 d . . . . .
H42A H -0.207533 0.510592 0.194263 0.081 Uiso 1 1 calc R U . . .
H42B H -0.284900 0.499715 0.252002 0.081 Uiso 1 1 calc R U . . .
C43 C -0.3048(3) 0.3670(3) 0.18544(16) 0.0574(8) Uani 1 1 d . . . . .
H43A H -0.399927 0.376335 0.184328 0.069 Uiso 1 1 calc R U . . .
H43B H -0.274968 0.347722 0.144419 0.069 Uiso 1 1 calc R U . . .
C44 C -0.2741(4) 0.2884(3) 0.2181(2) 0.0820(13) Uani 1 1 d . . . . .
H44A H -0.268340 0.218880 0.190708 0.098 Uiso 1 1 calc R U . . .
H44B H -0.342333 0.282197 0.246709 0.098 Uiso 1 1 calc R U . . .
C45 C -0.1451(4) 0.3261(3) 0.2498(2) 0.0772(12) Uani 1 1 d . . . . .
H45A H -0.149320 0.323875 0.292050 0.093 Uiso 1 1 calc R U . . .
H45B H -0.075926 0.281040 0.231847 0.093 Uiso 1 1 calc R U . . .
C46 C -0.1247(3) 0.6528(3) 0.35741(13) 0.0519(7) Uani 1 1 d . . . . .
H46A H -0.182097 0.589686 0.358349 0.062 Uiso 1 1 calc R U . . .
H46B H -0.136871 0.669625 0.318270 0.062 Uiso 1 1 calc R U . . .
C47 C -0.1554(3) 0.7444(3) 0.40627(15) 0.0636(9) Uani 1 1 d . . . . .
H47A H -0.249801 0.742564 0.414312 0.076 Uiso 1 1 calc R U . . .
H47B H -0.128462 0.812389 0.396797 0.076 Uiso 1 1 calc R U . . .
C48 C -0.0737(4) 0.7261(4) 0.45786(15) 0.0824(13) Uani 1 1 d . . . . .
H48A H -0.045873 0.793574 0.485931 0.099 Uiso 1 1 calc R U . . .
H48B H -0.123353 0.680354 0.479281 0.099 Uiso 1 1 calc R U . . .
C49 C 0.0417(5) 0.6736(6) 0.42988(17) 0.122(2) Uani 1 1 d . . . . .
H49A H 0.119249 0.724333 0.435767 0.146 Uiso 1 1 calc R U . . .
H49B H 0.061990 0.614630 0.447966 0.146 Uiso 1 1 calc R U . . .
O1 O 0.8399(4) 0.0238(3) 0.3457(2) 0.0698(12) Uani 0.637(5) 1 d D . P A 1
C50 C 0.7942(8) 0.0357(5) 0.4040(3) 0.0767(18) Uani 0.637(5) 1 d D . P A 1
H50A H 0.860162 0.014041 0.429954 0.092 Uiso 0.637(5) 1 calc R U P A 1
H50B H 0.711925 -0.008344 0.403434 0.092 Uiso 0.637(5) 1 calc R U P A 1
C51 C 0.7714(6) 0.1488(5) 0.4262(3) 0.0651(16) Uani 0.637(5) 1 d D . P A 1
H51A H 0.806342 0.175735 0.467412 0.078 Uiso 0.637(5) 1 calc R U P A 1
H51B H 0.677157 0.160880 0.424163 0.078 Uiso 0.637(5) 1 calc R U P A 1
C52 C 0.8467(7) 0.1993(4) 0.3836(3) 0.0683(17) Uani 0.637(5) 1 d D . P A 1
H52A H 0.939791 0.215999 0.396911 0.082 Uiso 0.637(5) 1 calc R U P A 1
H52B H 0.807789 0.264248 0.378608 0.082 Uiso 0.637(5) 1 calc R U P A 1
C53 C 0.8317(5) 0.1133(4) 0.3269(2) 0.0591(14) Uani 0.637(5) 1 d D . P A 1
H53A H 0.746148 0.114171 0.306253 0.071 Uiso 0.637(5) 1 calc R U P A 1
H53B H 0.902425 0.121648 0.299810 0.071 Uiso 0.637(5) 1 calc R U P A 1
C54 C 0.905(3) 0.463(3) 0.4472(15) 0.236(15) Uiso 0.363(5) 1 d . . P A 2
H54A H 0.852827 0.523632 0.460287 0.355 Uiso 0.363(5) 1 calc R U P A 2
H54B H 0.967598 0.458929 0.479237 0.355 Uiso 0.363(5) 1 calc R U P A 2
H54C H 0.953091 0.471167 0.412432 0.355 Uiso 0.363(5) 1 calc R U P A 2
C55 C 0.820(2) 0.3679(15) 0.4321(9) 0.128(6) Uiso 0.363(5) 1 d . . P A 2
H55A H 0.770492 0.362677 0.467429 0.154 Uiso 0.363(5) 1 calc R U P A 2
H55B H 0.756038 0.374870 0.400864 0.154 Uiso 0.363(5) 1 calc R U P A 2
C56 C 0.8811(13) 0.2712(10) 0.4121(6) 0.082(3) Uiso 0.363(5) 1 d . . P A 2
H56A H 0.925754 0.268896 0.374564 0.098 Uiso 0.363(5) 1 calc R U P A 2
H56B H 0.943781 0.258044 0.442285 0.098 Uiso 0.363(5) 1 calc R U P A 2
C57 C 0.780(2) 0.2076(19) 0.4047(11) 0.131(7) Uiso 0.363(5) 1 d . . P A 2
H57A H 0.709183 0.239956 0.386562 0.157 Uiso 0.363(5) 1 calc R U P A 2
H57B H 0.751334 0.202419 0.444416 0.157 Uiso 0.363(5) 1 calc R U P A 2
C58 C 0.786(4) 0.110(3) 0.3724(17) 0.215(14) Uiso 0.363(5) 1 d . . P A 2
H58A H 0.775025 0.111000 0.330038 0.258 Uiso 0.363(5) 1 calc R U P A 2
H58B H 0.712048 0.065515 0.381934 0.258 Uiso 0.363(5) 1 calc R U P A 2
C59 C 0.897(4) 0.066(3) 0.3803(17) 0.233(17) Uiso 0.363(5) 1 d . . P A 2
H59A H 0.893821 -0.005228 0.354977 0.350 Uiso 0.363(5) 1 calc R U P A 2
H59B H 0.971107 0.108310 0.369856 0.350 Uiso 0.363(5) 1 calc R U P A 2
H59C H 0.908009 0.062737 0.421852 0.350 Uiso 0.363(5) 1 calc R U P A 2
O2A O 0.7005(9) 0.0387(8) 0.6181(3) 0.143(3) Uani 0.637(5) 1 d D . P A 1
C60A C 0.8210(11) 0.0642(12) 0.5920(4) 0.130(5) Uani 0.637(5) 1 d D . P A 1
H60A H 0.823528 0.136594 0.585842 0.156 Uiso 0.637(5) 1 calc R U P A 1
H60B H 0.897683 0.057833 0.617466 0.156 Uiso 0.637(5) 1 calc R U P A 1
C61A C 0.8197(9) -0.0110(11) 0.5369(5) 0.152(6) Uani 0.637(5) 1 d D . P A 1
H61B H 0.882082 -0.065018 0.538910 0.182 Uiso 0.637(5) 1 calc R U P A 1
H61A H 0.844668 0.023748 0.504852 0.182 Uiso 0.637(5) 1 calc R U P A 1
C62A C 0.6863(11) -0.0591(13) 0.5258(5) 0.170(7) Uani 0.637(5) 1 d D . P A 1
H62B H 0.682838 -0.132665 0.530181 0.204 Uiso 0.637(5) 1 calc R U P A 1
H62A H 0.653829 -0.058823 0.485356 0.204 Uiso 0.637(5) 1 calc R U P A 1
C63A C 0.6056(16) 0.0069(19) 0.5715(10) 0.48(4) Uani 0.637(5) 1 d D . P A 1
H63A H 0.573470 0.067618 0.557929 0.570 Uiso 0.637(5) 1 calc R U P A 1
H63B H 0.530670 -0.035007 0.582448 0.570 Uiso 0.637(5) 1 calc R U P A 1
O2B O 0.6104(8) -0.0188(8) 0.5661(4) 0.076(2) Uiso 0.363(5) 1 d D . P A 2
C60B C 0.6297(15) 0.0843(11) 0.5922(10) 0.117(6) Uiso 0.363(5) 1 d D . P A 2
H60C H 0.609994 0.097944 0.634630 0.140 Uiso 0.363(5) 1 calc R U P A 2
H60D H 0.574743 0.126891 0.572445 0.140 Uiso 0.363(5) 1 calc R U P A 2
C61B C 0.7665(13) 0.1067(9) 0.5846(7) 0.080(4) Uiso 0.363(5) 1 d D . P A 2
H61C H 0.804840 0.158208 0.619968 0.096 Uiso 0.363(5) 1 calc R U P A 2
H61D H 0.777201 0.137668 0.549792 0.096 Uiso 0.363(5) 1 calc R U P A 2
C62B C 0.8347(15) 0.0086(12) 0.5759(12) 0.105(7) Uiso 0.363(5) 1 d D . P A 2
H62C H 0.903900 0.007456 0.546889 0.126 Uiso 0.363(5) 1 calc R U P A 2
H62D H 0.874474 0.000316 0.613722 0.126 Uiso 0.363(5) 1 calc R U P A 2
C63B C 0.7319(11) -0.0728(9) 0.5536(6) 0.070(3) Uiso 0.363(5) 1 d D . P A 2
H63C H 0.736001 -0.130675 0.574390 0.084 Uiso 0.363(5) 1 calc R U P A 2
H63D H 0.738586 -0.101835 0.510618 0.084 Uiso 0.363(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.6784(19) . ?
K1 O2 2.687(2) . ?
K1 O4 2.6951(17) . ?
K1 C2 3.025(2) . ?
K1 C3 3.0639(19) . ?
K1 C1 3.093(2) . ?
K1 C4 3.2337(18) . ?
K1 Si1 3.3424(7) . ?
K1 C46 3.419(3) . ?
Si1 C4 1.8181(18) . ?
Si1 C1 1.8210(17) . ?
Si1 Si4 2.3716(7) . ?
Si2 C1 1.8460(18) . ?
Si2 C17 1.876(2) . ?
Si2 C18 1.880(3) . ?
Si2 C19 1.885(3) . ?
Si3 C4 1.8453(17) . ?
Si3 C20 1.8743(19) . ?
Si3 C22 1.876(2) . ?
Si3 C21 1.890(2) . ?
Si4 N1 1.8607(16) . ?
Si4 N2 1.8723(15) . ?
Si4 C23 2.3435(17) . ?
O2 C42 1.404(3) . ?
O2 C45 1.424(4) . ?
O3 C49 1.423(4) . ?
O3 C46 1.431(4) . ?
O4 C38 1.426(3) . ?
O4 C41 1.429(3) . ?
N1 C23 1.339(2) . ?
N1 C34 1.473(2) . ?
N2 C23 1.349(2) . ?
N2 C30 1.479(2) . ?
C1 C2 1.431(3) . ?
C2 C3 1.421(2) . ?
C2 C5 1.493(3) . ?
C3 C4 1.437(2) . ?
C3 C11 1.488(3) . ?
C5 C6 1.393(3) . ?
C5 C10 1.396(4) . ?
C6 C7 1.401(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(3) . ?
C11 C12 1.403(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.496(2) . ?
C24 C29 1.392(2) . ?
C24 C25 1.397(2) . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.529(2) . ?
C30 C32 1.530(3) . ?
C30 C33 1.533(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.529(3) . ?
C34 C35 1.530(3) . ?
C34 C37 1.533(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.498(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.518(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.508(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.473(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.456(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.494(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.505(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.516(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.493(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
O1 C53 1.348(7) . ?
O1 C50 1.423(7) . ?
C50 C51 1.487(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.514(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.520(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.44(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.43(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.28(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.33(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.33(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O2A C63A 1.406(16) . ?
O2A C60A 1.445(10) . ?
C60A C61A 1.422(12) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A C62A 1.460(11) . ?
C61A H61B 0.9900 . ?
C61A H61A 0.9900 . ?
C62A C63A 1.506(15) . ?
C62A H62B 0.9900 . ?
C62A H62A 0.9900 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
O2B C60B 1.346(14) . ?
O2B C63B 1.472(12) . ?
C60B C61B 1.439(15) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C62B 1.476(15) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.446(15) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 K1 O2 84.17(7) . . ?
O3 K1 O4 82.79(7) . . ?
O2 K1 O4 94.26(6) . . ?
O3 K1 C2 107.73(6) . . ?
O2 K1 C2 136.60(6) . . ?
O4 K1 C2 128.04(6) . . ?
O3 K1 C3 123.08(6) . . ?
O2 K1 C3 148.00(6) . . ?
O4 K1 C3 104.79(5) . . ?
C2 K1 C3 26.98(5) . . ?
O3 K1 C1 114.87(6) . . ?
O2 K1 C1 109.84(6) . . ?
O4 K1 C1 150.86(5) . . ?
C2 K1 C1 27.02(5) . . ?
C3 K1 C1 46.41(5) . . ?
O3 K1 C4 149.27(6) . . ?
O2 K1 C4 125.00(6) . . ?
O4 K1 C4 102.25(5) . . ?
C2 K1 C4 45.58(4) . . ?
C3 K1 C4 26.21(4) . . ?
C1 K1 C4 50.59(4) . . ?
O3 K1 Si1 146.82(6) . . ?
O2 K1 Si1 100.53(5) . . ?
O4 K1 Si1 128.94(4) . . ?
C2 K1 Si1 47.79(4) . . ?
C3 K1 Si1 47.56(4) . . ?
C1 K1 Si1 32.58(3) . . ?
C4 K1 Si1 32.05(3) . . ?
O3 K1 C46 23.35(7) . . ?
O2 K1 C46 67.32(7) . . ?
O4 K1 C46 69.38(7) . . ?
C2 K1 C46 131.08(6) . . ?
C3 K1 C46 143.54(6) . . ?
C1 K1 C46 134.55(7) . . ?
C4 K1 C46 166.52(7) . . ?
Si1 K1 C46 160.12(6) . . ?
C4 Si1 C1 96.09(8) . . ?
C4 Si1 Si4 134.38(6) . . ?
C1 Si1 Si4 122.73(6) . . ?
C4 Si1 K1 70.68(6) . . ?
C1 Si1 K1 66.15(6) . . ?
Si4 Si1 K1 101.86(2) . . ?
C1 Si2 C17 112.03(9) . . ?
C1 Si2 C18 113.09(11) . . ?
C17 Si2 C18 105.22(11) . . ?
C1 Si2 C19 113.87(11) . . ?
C17 Si2 C19 103.77(12) . . ?
C18 Si2 C19 108.10(14) . . ?
C4 Si3 C20 108.56(8) . . ?
C4 Si3 C22 112.88(8) . . ?
C20 Si3 C22 104.92(9) . . ?
C4 Si3 C21 116.45(9) . . ?
C20 Si3 C21 106.98(9) . . ?
C22 Si3 C21 106.30(10) . . ?
N1 Si4 N2 69.53(6) . . ?
N1 Si4 C23 34.81(6) . . ?
N2 Si4 C23 35.12(6) . . ?
N1 Si4 Si1 104.29(5) . . ?
N2 Si4 Si1 105.63(5) . . ?
C23 Si4 Si1 112.25(5) . . ?
C42 O2 C45 107.0(2) . . ?
C42 O2 K1 124.58(19) . . ?
C45 O2 K1 128.15(18) . . ?
C49 O3 C46 108.8(2) . . ?
C49 O3 K1 142.4(2) . . ?
C46 O3 K1 108.77(15) . . ?
C38 O4 C41 107.7(2) . . ?
C38 O4 K1 123.32(16) . . ?
C41 O4 K1 127.12(14) . . ?
C23 N1 C34 131.46(15) . . ?
C23 N1 Si4 92.72(11) . . ?
C34 N1 Si4 135.82(12) . . ?
C23 N2 C30 130.57(14) . . ?
C23 N2 Si4 91.90(10) . . ?
C30 N2 Si4 131.84(11) . . ?
C2 C1 Si1 105.27(12) . . ?
C2 C1 Si2 126.22(13) . . ?
Si1 C1 Si2 128.40(11) . . ?
C2 C1 K1 73.86(11) . . ?
Si1 C1 K1 81.27(7) . . ?
Si2 C1 K1 113.41(8) . . ?
C3 C2 C1 116.56(15) . . ?
C3 C2 C5 121.47(17) . . ?
C1 C2 C5 121.96(16) . . ?
C3 C2 K1 78.02(11) . . ?
C1 C2 K1 79.12(11) . . ?
C5 C2 K1 111.56(13) . . ?
C2 C3 C4 116.64(16) . . ?
C2 C3 C11 122.73(16) . . ?
C4 C3 C11 120.62(15) . . ?
C2 C3 K1 75.00(11) . . ?
C4 C3 K1 83.50(10) . . ?
C11 C3 K1 110.07(12) . . ?
C3 C4 Si1 105.16(12) . . ?
C3 C4 Si3 124.76(13) . . ?
Si1 C4 Si3 125.79(10) . . ?
C3 C4 K1 70.29(10) . . ?
Si1 C4 K1 77.27(6) . . ?
Si3 C4 K1 135.30(8) . . ?
C6 C5 C10 117.9(2) . . ?
C6 C5 C2 120.5(2) . . ?
C10 C5 C2 121.5(2) . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C9 121.0(3) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C16 C11 C12 117.58(19) . . ?
C16 C11 C3 119.91(17) . . ?
C12 C11 C3 122.49(19) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 121.4(2) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N2 104.73(14) . . ?
N1 C23 C24 127.36(15) . . ?
N2 C23 C24 127.78(15) . . ?
N1 C23 Si4 52.48(9) . . ?
N2 C23 Si4 52.99(8) . . ?
C24 C23 Si4 169.53(12) . . ?
C29 C24 C25 118.83(16) . . ?
C29 C24 C23 120.59(16) . . ?
C25 C24 C23 120.58(16) . . ?
C26 C25 C24 120.10(17) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.41(18) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.98(17) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.63(18) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 121.04(17) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
N2 C30 C31 105.47(14) . . ?
N2 C30 C32 110.82(14) . . ?
C31 C30 C32 109.64(16) . . ?
N2 C30 C33 111.60(14) . . ?
C31 C30 C33 109.06(15) . . ?
C32 C30 C33 110.12(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 C36 109.93(14) . . ?
N1 C34 C35 106.53(14) . . ?
C36 C34 C35 109.32(16) . . ?
N1 C34 C37 111.02(15) . . ?
C36 C34 C37 111.59(15) . . ?
C35 C34 C37 108.31(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C38 C39 108.0(2) . . ?
O4 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O4 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C38 C39 C40 104.8(2) . . ?
C38 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C41 C40 C39 102.6(2) . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.2 . . ?
O4 C41 C40 105.1(2) . . ?
O4 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
O4 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
O2 C42 C43 107.8(3) . . ?
O2 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O2 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?
C44 C43 C42 102.5(3) . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
C42 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C43 C44 C45 105.9(3) . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
O2 C45 C44 107.0(3) . . ?
O2 C45 H45A 110.3 . . ?
C44 C45 H45A 110.3 . . ?
O2 C45 H45B 110.3 . . ?
C44 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
O3 C46 C47 105.5(2) . . ?
O3 C46 K1 47.88(12) . . ?
C47 C46 K1 144.6(2) . . ?
O3 C46 H46A 110.6 . . ?
C47 C46 H46A 110.6 . . ?
K1 C46 H46A 101.8 . . ?
O3 C46 H46B 110.6 . . ?
C47 C46 H46B 110.6 . . ?
K1 C46 H46B 69.9 . . ?
H46A C46 H46B 108.8 . . ?
C46 C47 C48 101.6(3) . . ?
C46 C47 H47A 111.5 . . ?
C48 C47 H47A 111.5 . . ?
C46 C47 H47B 111.5 . . ?
C48 C47 H47B 111.5 . . ?
H47A C47 H47B 109.3 . . ?
C49 C48 C47 104.3(3) . . ?
C49 C48 H48A 110.9 . . ?
C47 C48 H48A 110.9 . . ?
C49 C48 H48B 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
O3 C49 C48 107.6(3) . . ?
O3 C49 H49A 110.2 . . ?
C48 C49 H49A 110.2 . . ?
O3 C49 H49B 110.2 . . ?
C48 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C53 O1 C50 111.0(4) . . ?
O1 C50 C51 106.9(5) . . ?
O1 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
O1 C50 H50B 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.6 . . ?
C50 C51 C52 102.1(5) . . ?
C50 C51 H51A 111.3 . . ?
C52 C51 H51A 111.3 . . ?
C50 C51 H51B 111.3 . . ?
C52 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
C51 C52 C53 101.7(4) . . ?
C51 C52 H52A 111.4 . . ?
C53 C52 H52A 111.4 . . ?
C51 C52 H52B 111.4 . . ?
C53 C52 H52B 111.4 . . ?
H52A C52 H52B 109.3 . . ?
O1 C53 C52 103.8(5) . . ?
O1 C53 H53A 111.0 . . ?
C52 C53 H53A 111.0 . . ?
O1 C53 H53B 111.0 . . ?
C52 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C54 117(2) . . ?
C56 C55 H55A 108.1 . . ?
C54 C55 H55A 108.1 . . ?
C56 C55 H55B 108.1 . . ?
C54 C55 H55B 108.1 . . ?
H55A C55 H55B 107.3 . . ?
C57 C56 C55 99.0(16) . . ?
C57 C56 H56A 112.0 . . ?
C55 C56 H56A 112.0 . . ?
C57 C56 H56B 112.0 . . ?
C55 C56 H56B 112.0 . . ?
H56A C56 H56B 109.7 . . ?
C56 C57 C58 119(3) . . ?
C56 C57 H57A 107.5 . . ?
C58 C57 H57A 107.5 . . ?
C56 C57 H57B 107.5 . . ?
C58 C57 H57B 107.5 . . ?
H57A C57 H57B 107.0 . . ?
C57 C58 C59 115(4) . . ?
C57 C58 H58A 108.6 . . ?
C59 C58 H58A 108.6 . . ?
C57 C58 H58B 108.6 . . ?
C59 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C63A O2A C60A 106.8(12) . . ?
C61A C60A O2A 104.4(7) . . ?
C61A C60A H60A 110.9 . . ?
O2A C60A H60A 110.9 . . ?
C61A C60A H60B 110.9 . . ?
O2A C60A H60B 110.9 . . ?
H60A C60A H60B 108.9 . . ?
C60A C61A C62A 106.6(7) . . ?
C60A C61A H61B 110.4 . . ?
C62A C61A H61B 110.4 . . ?
C60A C61A H61A 110.4 . . ?
C62A C61A H61A 110.4 . . ?
H61B C61A H61A 108.6 . . ?
C61A C62A C63A 105.7(10) . . ?
C61A C62A H62B 110.6 . . ?
C63A C62A H62B 110.6 . . ?
C61A C62A H62A 110.6 . . ?
C63A C62A H62A 110.6 . . ?
H62B C62A H62A 108.7 . . ?
O2A C63A C62A 99.5(11) . . ?
O2A C63A H63A 111.9 . . ?
C62A C63A H63A 111.9 . . ?
O2A C63A H63B 111.9 . . ?
C62A C63A H63B 111.9 . . ?
H63A C63A H63B 109.6 . . ?
C60B O2B C63B 114.1(10) . . ?
O2B C60B C61B 103.0(11) . . ?
O2B C60B H60C 111.2 . . ?
C61B C60B H60C 111.2 . . ?
O2B C60B H60D 111.2 . . ?
C61B C60B H60D 111.2 . . ?
H60C C60B H60D 109.1 . . ?
C60B C61B C62B 109.5(12) . . ?
C60B C61B H61C 109.8 . . ?
C62B C61B H61C 109.8 . . ?
C60B C61B H61D 109.8 . . ?
C62B C61B H61D 109.8 . . ?
H61C C61B H61D 108.2 . . ?
C63B C62B C61B 103.6(11) . . ?
C63B C62B H62C 111.0 . . ?
C61B C62B H62C 111.0 . . ?
C63B C62B H62D 111.0 . . ?
C61B C62B H62D 111.0 . . ?
H62C C62B H62D 109.0 . . ?
C62B C63B O2B 104.1(10) . . ?
C62B C63B H63C 110.9 . . ?
O2B C63B H63C 110.9 . . ?
C62B C63B H63D 110.9 . . ?
O2B C63B H63D 110.9 . . ?
H63C C63B H63D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si4 N1 C23 -6.92(10) . . . . ?
Si1 Si4 N1 C23 -108.55(10) . . . . ?
N2 Si4 N1 C34 173.54(19) . . . . ?
C23 Si4 N1 C34 -179.5(2) . . . . ?
Si1 Si4 N1 C34 71.90(17) . . . . ?
N1 Si4 N2 C23 6.87(10) . . . . ?
Si1 Si4 N2 C23 106.61(10) . . . . ?
N1 Si4 N2 C30 161.43(17) . . . . ?
C23 Si4 N2 C30 154.6(2) . . . . ?
Si1 Si4 N2 C30 -98.83(15) . . . . ?
C4 Si1 C1 C2 -4.78(14) . . . . ?
Si4 Si1 C1 C2 -159.55(10) . . . . ?
K1 Si1 C1 C2 -70.52(12) . . . . ?
C4 Si1 C1 Si2 178.76(13) . . . . ?
Si4 Si1 C1 Si2 23.99(17) . . . . ?
K1 Si1 C1 Si2 113.02(14) . . . . ?
C4 Si1 C1 K1 65.74(7) . . . . ?
Si4 Si1 C1 K1 -89.03(6) . . . . ?
C17 Si2 C1 C2 159.93(17) . . . . ?
C18 Si2 C1 C2 41.2(2) . . . . ?
C19 Si2 C1 C2 -82.7(2) . . . . ?
C17 Si2 C1 Si1 -24.31(17) . . . . ?
C18 Si2 C1 Si1 -143.01(15) . . . . ?
C19 Si2 C1 Si1 93.07(17) . . . . ?
C17 Si2 C1 K1 73.28(11) . . . . ?
C18 Si2 C1 K1 -45.43(13) . . . . ?
C19 Si2 C1 K1 -169.35(12) . . . . ?
Si1 C1 C2 C3 5.4(2) . . . . ?
Si2 C1 C2 C3 -178.08(14) . . . . ?
K1 C1 C2 C3 -70.59(15) . . . . ?
Si1 C1 C2 C5 -175.33(16) . . . . ?
Si2 C1 C2 C5 1.2(3) . . . . ?
K1 C1 C2 C5 108.73(19) . . . . ?
Si1 C1 C2 K1 75.94(9) . . . . ?
Si2 C1 C2 K1 -107.50(15) . . . . ?
C1 C2 C3 C4 -3.4(3) . . . . ?
C5 C2 C3 C4 177.31(18) . . . . ?
K1 C2 C3 C4 -74.60(15) . . . . ?
C1 C2 C3 C11 175.71(17) . . . . ?
C5 C2 C3 C11 -3.6(3) . . . . ?
K1 C2 C3 C11 104.48(17) . . . . ?
C1 C2 C3 K1 71.23(16) . . . . ?
C5 C2 C3 K1 -108.09(19) . . . . ?
C2 C3 C4 Si1 -0.6(2) . . . . ?
C11 C3 C4 Si1 -179.66(14) . . . . ?
K1 C3 C4 Si1 -70.15(9) . . . . ?
C2 C3 C4 Si3 -158.30(14) . . . . ?
C11 C3 C4 Si3 22.6(2) . . . . ?
K1 C3 C4 Si3 132.10(13) . . . . ?
C2 C3 C4 K1 69.60(15) . . . . ?
C11 C3 C4 K1 -109.50(17) . . . . ?
C1 Si1 C4 C3 3.13(14) . . . . ?
Si4 Si1 C4 C3 153.01(9) . . . . ?
K1 Si1 C4 C3 65.20(11) . . . . ?
C1 Si1 C4 Si3 160.57(12) . . . . ?
Si4 Si1 C4 Si3 -49.54(15) . . . . ?
K1 Si1 C4 Si3 -137.35(12) . . . . ?
C1 Si1 C4 K1 -62.08(7) . . . . ?
Si4 Si1 C4 K1 87.81(7) . . . . ?
C20 Si3 C4 C3 145.08(16) . . . . ?
C22 Si3 C4 C3 29.20(19) . . . . ?
C21 Si3 C4 C3 -94.18(17) . . . . ?
C20 Si3 C4 Si1 -8.14(15) . . . . ?
C22 Si3 C4 Si1 -124.02(12) . . . . ?
C21 Si3 C4 Si1 112.60(13) . . . . ?
C20 Si3 C4 K1 -118.16(11) . . . . ?
C22 Si3 C4 K1 125.96(11) . . . . ?
C21 Si3 C4 K1 2.58(15) . . . . ?
C3 C2 C5 C6 -118.5(2) . . . . ?
C1 C2 C5 C6 62.2(3) . . . . ?
K1 C2 C5 C6 152.65(16) . . . . ?
C3 C2 C5 C10 63.0(3) . . . . ?
C1 C2 C5 C10 -116.3(2) . . . . ?
K1 C2 C5 C10 -25.9(2) . . . . ?
C10 C5 C6 C7 2.1(3) . . . . ?
C2 C5 C6 C7 -176.5(2) . . . . ?
C5 C6 C7 C8 -1.4(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C6 C5 C10 C9 -1.0(4) . . . . ?
C2 C5 C10 C9 177.5(2) . . . . ?
C8 C9 C10 C5 -0.7(4) . . . . ?
C2 C3 C11 C16 -128.3(2) . . . . ?
C4 C3 C11 C16 50.8(3) . . . . ?
K1 C3 C11 C16 -43.6(2) . . . . ?
C2 C3 C11 C12 53.5(3) . . . . ?
C4 C3 C11 C12 -127.4(2) . . . . ?
K1 C3 C11 C12 138.22(16) . . . . ?
C16 C11 C12 C13 -1.2(3) . . . . ?
C3 C11 C12 C13 177.0(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
C3 C11 C16 C15 -176.85(19) . . . . ?
C14 C15 C16 C11 -0.8(3) . . . . ?
C34 N1 C23 N2 -171.10(17) . . . . ?
Si4 N1 C23 N2 9.33(13) . . . . ?
C34 N1 C23 C24 12.8(3) . . . . ?
Si4 N1 C23 C24 -166.80(16) . . . . ?
C34 N1 C23 Si4 179.6(2) . . . . ?
C30 N2 C23 N1 -164.35(16) . . . . ?
Si4 N2 C23 N1 -9.26(13) . . . . ?
C30 N2 C23 C24 11.8(3) . . . . ?
Si4 N2 C23 C24 166.84(16) . . . . ?
C30 N2 C23 Si4 -155.1(2) . . . . ?
N1 C23 C24 C29 80.6(2) . . . . ?
N2 C23 C24 C29 -94.6(2) . . . . ?
Si4 C23 C24 C29 -4.4(8) . . . . ?
N1 C23 C24 C25 -99.6(2) . . . . ?
N2 C23 C24 C25 85.1(2) . . . . ?
Si4 C23 C24 C25 175.3(6) . . . . ?
C29 C24 C25 C26 0.3(3) . . . . ?
C23 C24 C25 C26 -179.41(16) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C28 C29 C24 0.5(3) . . . . ?
C25 C24 C29 C28 -0.7(3) . . . . ?
C23 C24 C29 C28 179.08(17) . . . . ?
C23 N2 C30 C31 -177.82(17) . . . . ?
Si4 N2 C30 C31 36.6(2) . . . . ?
C23 N2 C30 C32 63.6(2) . . . . ?
Si4 N2 C30 C32 -81.98(19) . . . . ?
C23 N2 C30 C33 -59.5(2) . . . . ?
Si4 N2 C30 C33 154.89(13) . . . . ?
C23 N1 C34 C36 57.1(2) . . . . ?
Si4 N1 C34 C36 -123.48(17) . . . . ?
C23 N1 C34 C35 175.47(18) . . . . ?
Si4 N1 C34 C35 -5.1(2) . . . . ?
C23 N1 C34 C37 -66.8(2) . . . . ?
Si4 N1 C34 C37 112.56(18) . . . . ?
C41 O4 C38 C39 -17.5(3) . . . . ?
K1 O4 C38 C39 147.9(2) . . . . ?
O4 C38 C39 C40 -4.3(4) . . . . ?
C38 C39 C40 C41 22.9(3) . . . . ?
C38 O4 C41 C40 32.4(3) . . . . ?
K1 O4 C41 C40 -132.20(17) . . . . ?
C39 C40 C41 O4 -33.8(3) . . . . ?
C45 O2 C42 C43 -26.0(4) . . . . ?
K1 O2 C42 C43 148.4(2) . . . . ?
O2 C42 C43 C44 32.2(4) . . . . ?
C42 C43 C44 C45 -25.4(5) . . . . ?
C42 O2 C45 C44 9.2(5) . . . . ?
K1 O2 C45 C44 -165.0(3) . . . . ?
C43 C44 C45 O2 10.9(5) . . . . ?
C49 O3 C46 C47 25.6(5) . . . . ?
K1 O3 C46 C47 -153.0(2) . . . . ?
C49 O3 C46 K1 178.5(5) . . . . ?
O3 C46 C47 C48 -34.7(4) . . . . ?
K1 C46 C47 C48 -70.3(5) . . . . ?
C46 C47 C48 C49 30.9(5) . . . . ?
C46 O3 C49 C48 -5.3(6) . . . . ?
K1 O3 C49 C48 172.4(3) . . . . ?
C47 C48 C49 O3 -16.8(6) . . . . ?
C53 O1 C50 C51 -7.9(7) . . . . ?
O1 C50 C51 C52 -16.7(7) . . . . ?
C50 C51 C52 C53 32.2(7) . . . . ?
C50 O1 C53 C52 29.0(6) . . . . ?
C51 C52 C53 O1 -38.0(6) . . . . ?
C54 C55 C56 C57 179(2) . . . . ?
C55 C56 C57 C58 164(3) . . . . ?
C56 C57 C58 C59 40(5) . . . . ?
C63A O2A C60A C61A -36.6(18) . . . . ?
O2A C60A C61A C62A 14.3(17) . . . . ?
C60A C61A C62A C63A 11(2) . . . . ?
C60A O2A C63A C62A 41(2) . . . . ?
C61A C62A C63A O2A -32(2) . . . . ?
C63B O2B C60B C61B 13.6(19) . . . . ?
O2B C60B C61B C62B -23(2) . . . . ?
C60B C61B C62B C63B 24(2) . . . . ?
C61B C62B C63B O2B -14(2) . . . . ?
C60B O2B C63B C62B 0.7(19) . . . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lch0926
_database_code_depnum_ccdc_archive 'CCDC 2368315'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-07-05 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Cu2(SiC4(C6H5)2(Si(CH3)3)2Si(C15H23N2))2
_chemical_formula_sum            'C74 H102 Cu2 N4 Si8'
_chemical_formula_weight         1399.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1025(13)
_cell_length_b                   17.5632(17)
_cell_length_c                   15.1034(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.596(3)
_cell_angle_gamma                90
_cell_volume                     3664.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9186
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      39.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.755
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9327
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            264268
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.800
_diffrn_reflns_theta_max         40.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23058
_reflns_number_gt                20434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23058
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58653(2) 0.52954(2) 0.53500(2) 0.00998(2) Uani 1 1 d . . . . .
Si1 Si 0.60947(2) 0.48418(2) 0.39910(2) 0.00866(3) Uani 1 1 d . . . . .
Si2 Si 0.76758(2) 0.58812(2) 0.35145(2) 0.01119(3) Uani 1 1 d . . . . .
Si3 Si 0.81030(2) 0.41598(2) 0.42254(2) 0.01069(3) Uani 1 1 d . . . . .
Si4 Si 0.42291(2) 0.41284(2) 0.33060(2) 0.00819(3) Uani 1 1 d . . . . .
N1 N 0.31862(3) 0.39817(3) 0.23585(3) 0.00999(7) Uani 1 1 d . . . . .
N2 N 0.38833(3) 0.30970(3) 0.32290(3) 0.00966(7) Uani 1 1 d . . . . .
C1 C 0.72453(4) 0.48539(3) 0.34917(4) 0.00898(7) Uani 1 1 d . . . . .
C2 C 0.69149(4) 0.45015(3) 0.25619(4) 0.00875(7) Uani 1 1 d . . . . .
C3 C 0.59656(4) 0.42572(3) 0.23457(3) 0.00865(7) Uani 1 1 d . . . . .
C4 C 0.53891(4) 0.43733(3) 0.30336(4) 0.00916(7) Uani 1 1 d . . . . .
C5 C 0.76397(4) 0.43254(3) 0.19941(4) 0.00970(7) Uani 1 1 d . . . . .
C6 C 0.82117(4) 0.48875(3) 0.17064(4) 0.01284(8) Uani 1 1 d . . . . .
H6 H 0.807484 0.540846 0.179449 0.015 Uiso 1 1 calc R U . . .
C7 C 0.89793(5) 0.46979(4) 0.12926(5) 0.01653(10) Uani 1 1 d . . . . .
H7 H 0.936574 0.508845 0.111137 0.020 Uiso 1 1 calc R U . . .
C8 C 0.91801(5) 0.39399(4) 0.11449(5) 0.01737(10) Uani 1 1 d . . . . .
H8 H 0.972105 0.380831 0.088962 0.021 Uiso 1 1 calc R U . . .
C9 C 0.85804(5) 0.33744(4) 0.13748(4) 0.01614(10) Uani 1 1 d . . . . .
H9 H 0.869209 0.285646 0.124586 0.019 Uiso 1 1 calc R U . . .
C10 C 0.78186(4) 0.35644(3) 0.17923(4) 0.01310(9) Uani 1 1 d . . . . .
H10 H 0.741316 0.317359 0.194327 0.016 Uiso 1 1 calc R U . . .
C11 C 0.55481(4) 0.38935(3) 0.14613(4) 0.00952(7) Uani 1 1 d . . . . .
C12 C 0.56554(5) 0.42110(4) 0.06373(4) 0.01485(9) Uani 1 1 d . . . . .
H12 H 0.600482 0.467312 0.063406 0.018 Uiso 1 1 calc R U . . .
C13 C 0.52561(6) 0.38576(4) -0.01785(4) 0.01934(12) Uani 1 1 d . . . . .
H13 H 0.532893 0.408331 -0.073259 0.023 Uiso 1 1 calc R U . . .
C14 C 0.47507(5) 0.31755(4) -0.01865(4) 0.01808(11) Uani 1 1 d . . . . .
H14 H 0.448544 0.293193 -0.074278 0.022 Uiso 1 1 calc R U . . .
C15 C 0.46382(5) 0.28543(4) 0.06282(4) 0.01591(10) Uani 1 1 d . . . . .
H15 H 0.429642 0.238838 0.062953 0.019 Uiso 1 1 calc R U . . .
C16 C 0.50258(4) 0.32148(3) 0.14412(4) 0.01264(8) Uani 1 1 d . . . . .
H16 H 0.493380 0.299563 0.199279 0.015 Uiso 1 1 calc R U . . .
C17 C 0.75464(6) 0.63928(4) 0.45776(5) 0.02079(12) Uani 1 1 d . . . . .
H17A H 0.685813 0.645819 0.458586 0.031 Uiso 1 1 calc R U . . .
H17B H 0.785752 0.689307 0.459627 0.031 Uiso 1 1 calc R U . . .
H17C H 0.785612 0.609367 0.510451 0.031 Uiso 1 1 calc R U . . .
C18 C 0.68865(5) 0.63873(4) 0.25360(5) 0.01868(11) Uani 1 1 d . . . . .
H18A H 0.693841 0.613320 0.197001 0.022 Uiso 0.5 1 calc R U P . .
H18B H 0.621209 0.637435 0.261004 0.022 Uiso 0.5 1 calc R U P . .
H18C H 0.709863 0.691752 0.251912 0.022 Uiso 0.5 1 calc R U P . .
H18D H 0.656101 0.681684 0.276277 0.022 Uiso 0.5 1 calc R U P . .
H18E H 0.728733 0.657570 0.212274 0.022 Uiso 0.5 1 calc R U P . .
H18F H 0.640079 0.603253 0.221366 0.022 Uiso 0.5 1 calc R U P . .
C19 C 0.89943(5) 0.60246(4) 0.34999(5) 0.01832(11) Uani 1 1 d . . . . .
H19A H 0.938594 0.588225 0.408850 0.027 Uiso 1 1 calc R U . . .
H19B H 0.910968 0.656072 0.337603 0.027 Uiso 1 1 calc R U . . .
H19C H 0.917433 0.570545 0.302751 0.027 Uiso 1 1 calc R U . . .
C20 C 0.83866(5) 0.44930(4) 0.54329(4) 0.01762(10) Uani 1 1 d . . . . .
H20A H 0.878341 0.495482 0.547875 0.026 Uiso 1 1 calc R U . . .
H20B H 0.874200 0.409378 0.581557 0.026 Uiso 1 1 calc R U . . .
H20C H 0.778215 0.460393 0.563361 0.026 Uiso 1 1 calc R U . . .
C21 C 0.93036(5) 0.40288(4) 0.38818(5) 0.01719(10) Uani 1 1 d . . . . .
H21A H 0.919719 0.384010 0.325903 0.026 Uiso 1 1 calc R U . . .
H21B H 0.969445 0.366035 0.428626 0.026 Uiso 1 1 calc R U . . .
H21C H 0.964426 0.451779 0.392126 0.026 Uiso 1 1 calc R U . . .
C22 C 0.74950(5) 0.32005(4) 0.41598(5) 0.01640(10) Uani 1 1 d . . . . .
H22A H 0.717450 0.313961 0.467411 0.025 Uiso 1 1 calc R U . . .
H22B H 0.798105 0.279914 0.417610 0.025 Uiso 1 1 calc R U . . .
H22C H 0.701333 0.316361 0.359495 0.025 Uiso 1 1 calc R U . . .
C23 C 0.30975(4) 0.32543(3) 0.25942(4) 0.00954(7) Uani 1 1 d . . . . .
C24 C 0.22535(4) 0.27442(3) 0.22980(4) 0.01113(8) Uani 1 1 d . . . . .
C25 C 0.22861(5) 0.21483(3) 0.16928(4) 0.01424(9) Uani 1 1 d . . . . .
H25 H 0.283493 0.208670 0.142362 0.017 Uiso 1 1 calc R U . . .
C26 C 0.15104(5) 0.16447(4) 0.14859(5) 0.01783(11) Uani 1 1 d . . . . .
H26 H 0.152856 0.124107 0.107092 0.021 Uiso 1 1 calc R U . . .
C27 C 0.07090(5) 0.17305(4) 0.18843(5) 0.01940(11) Uani 1 1 d . . . . .
H27 H 0.018723 0.137949 0.175046 0.023 Uiso 1 1 calc R U . . .
C28 C 0.06711(5) 0.23301(4) 0.24790(5) 0.01830(11) Uani 1 1 d . . . . .
H28 H 0.012031 0.239146 0.274546 0.022 Uiso 1 1 calc R U . . .
C29 C 0.14406(4) 0.28401(4) 0.26835(4) 0.01483(9) Uani 1 1 d . . . . .
H29 H 0.141243 0.325240 0.308451 0.018 Uiso 1 1 calc R U . . .
C30 C 0.25772(4) 0.44563(3) 0.16620(4) 0.01261(8) Uani 1 1 d . . . . .
C31 C 0.21600(7) 0.39955(4) 0.08140(5) 0.02532(15) Uani 1 1 d . . . . .
H31A H 0.268181 0.371377 0.061892 0.038 Uiso 1 1 calc R U . . .
H31B H 0.185446 0.434126 0.033087 0.038 Uiso 1 1 calc R U . . .
H31C H 0.167640 0.363633 0.094878 0.038 Uiso 1 1 calc R U . . .
C32 C 0.32483(5) 0.50698(4) 0.14153(5) 0.01924(11) Uani 1 1 d . . . . .
H32A H 0.352869 0.536340 0.195652 0.029 Uiso 1 1 calc R U . . .
H32B H 0.287826 0.541059 0.095936 0.029 Uiso 1 1 calc R U . . .
H32C H 0.376829 0.482868 0.117201 0.029 Uiso 1 1 calc R U . . .
C33 C 0.17634(6) 0.48297(5) 0.20441(6) 0.02349(13) Uani 1 1 d . . . . .
H33A H 0.133291 0.443488 0.219830 0.035 Uiso 1 1 calc R U . . .
H33B H 0.139379 0.517277 0.159057 0.035 Uiso 1 1 calc R U . . .
H33C H 0.204278 0.512035 0.258796 0.035 Uiso 1 1 calc R U . . .
C34 C 0.41640(4) 0.23970(3) 0.37615(4) 0.01187(8) Uani 1 1 d . . . . .
C35 C 0.47139(6) 0.18657(4) 0.32337(5) 0.02136(12) Uani 1 1 d . . . . .
H35A H 0.430114 0.174112 0.264874 0.032 Uiso 1 1 calc R U . . .
H35B H 0.488884 0.139676 0.357966 0.032 Uiso 1 1 calc R U . . .
H35C H 0.530274 0.211995 0.313565 0.032 Uiso 1 1 calc R U . . .
C36 C 0.33040(5) 0.19697(4) 0.40054(4) 0.01618(10) Uani 1 1 d . . . . .
H36A H 0.291494 0.232297 0.428684 0.024 Uiso 1 1 calc R U . . .
H36B H 0.354331 0.155778 0.442932 0.024 Uiso 1 1 calc R U . . .
H36C H 0.290398 0.175524 0.345607 0.024 Uiso 1 1 calc R U . . .
C37 C 0.48520(5) 0.26521(4) 0.46268(4) 0.01702(10) Uani 1 1 d . . . . .
H37A H 0.538108 0.295146 0.446976 0.026 Uiso 1 1 calc R U . . .
H37B H 0.511850 0.220366 0.497622 0.026 Uiso 1 1 calc R U . . .
H37C H 0.449731 0.296471 0.498874 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Si1 2.2845(3) . ?
Cu1 Si4 2.2960(3) 3_666 ?
Cu1 Cu1 2.6671(2) 3_666 ?
Si1 C4 1.7832(6) . ?
Si1 C1 1.9220(6) . ?
Si2 C17 1.8805(7) . ?
Si2 C19 1.8809(7) . ?
Si2 C18 1.8847(7) . ?
Si2 C1 1.9016(6) . ?
Si3 C20 1.8801(7) . ?
Si3 C21 1.8821(7) . ?
Si3 C22 1.8841(7) . ?
Si3 C1 1.9074(6) . ?
Si4 C4 1.8169(6) . ?
Si4 N1 1.8522(5) . ?
Si4 N2 1.8735(5) . ?
Si4 C23 2.3172(6) . ?
N1 C23 1.3389(7) . ?
N1 C30 1.4751(7) . ?
N2 C23 1.3403(7) . ?
N2 C34 1.4788(7) . ?
C1 C2 1.5196(7) . ?
C2 C3 1.3811(8) . ?
C2 C5 1.4928(7) . ?
C3 C4 1.4565(7) . ?
C3 C11 1.4909(7) . ?
C5 C6 1.3982(8) . ?
C5 C10 1.4049(8) . ?
C6 C7 1.3947(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.3883(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.3930(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.3912(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.3983(8) . ?
C11 C12 1.3994(8) . ?
C12 C13 1.3934(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.3928(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.3913(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.3920(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.4850(8) . ?
C24 C29 1.3964(9) . ?
C24 C25 1.3963(8) . ?
C25 C26 1.3925(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.3913(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.3921(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.3932(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C32 1.5289(9) . ?
C30 C31 1.5291(9) . ?
C30 C33 1.5319(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C37 1.5299(9) . ?
C34 C36 1.5328(9) . ?
C34 C35 1.5350(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Cu1 Si4 172.711(7) . 3_666 ?
Si1 Cu1 Cu1 77.982(7) . 3_666 ?
Si4 Cu1 Cu1 108.114(7) 3_666 3_666 ?
C4 Si1 C1 93.70(2) . . ?
C4 Si1 Cu1 137.12(2) . . ?
C1 Si1 Cu1 129.187(18) . . ?
C17 Si2 C19 102.23(3) . . ?
C17 Si2 C18 107.50(4) . . ?
C19 Si2 C18 110.92(3) . . ?
C17 Si2 C1 112.54(3) . . ?
C19 Si2 C1 116.08(3) . . ?
C18 Si2 C1 107.29(3) . . ?
C20 Si3 C21 106.12(3) . . ?
C20 Si3 C22 109.58(3) . . ?
C21 Si3 C22 107.53(3) . . ?
C20 Si3 C1 110.55(3) . . ?
C21 Si3 C1 114.74(3) . . ?
C22 Si3 C1 108.20(3) . . ?
C4 Si4 N1 117.98(2) . . ?
C4 Si4 N2 116.73(2) . . ?
N1 Si4 N2 70.20(2) . . ?
C4 Si4 Cu1 108.102(18) . 3_666 ?
N1 Si4 Cu1 124.486(18) . 3_666 ?
N2 Si4 Cu1 114.863(17) . 3_666 ?
C4 Si4 C23 128.26(2) . . ?
N1 Si4 C23 35.28(2) . . ?
N2 Si4 C23 35.34(2) . . ?
Cu1 Si4 C23 123.047(15) 3_666 . ?
C23 N1 C30 131.04(5) . . ?
C23 N1 Si4 91.69(3) . . ?
C30 N1 Si4 136.93(4) . . ?
C23 N2 C34 130.76(5) . . ?
C23 N2 Si4 90.72(3) . . ?
C34 N2 Si4 137.07(4) . . ?
C2 C1 Si2 116.14(4) . . ?
C2 C1 Si3 108.50(4) . . ?
Si2 C1 Si3 115.66(3) . . ?
C2 C1 Si1 103.40(3) . . ?
Si2 C1 Si1 107.16(3) . . ?
Si3 C1 Si1 104.58(3) . . ?
C3 C2 C5 122.88(5) . . ?
C3 C2 C1 116.59(5) . . ?
C5 C2 C1 119.81(5) . . ?
C2 C3 C4 116.19(5) . . ?
C2 C3 C11 122.30(5) . . ?
C4 C3 C11 121.50(5) . . ?
C3 C4 Si1 110.03(4) . . ?
C3 C4 Si4 141.76(4) . . ?
Si1 C4 Si4 107.86(3) . . ?
C6 C5 C10 117.66(5) . . ?
C6 C5 C2 122.45(5) . . ?
C10 C5 C2 119.70(5) . . ?
C7 C6 C5 121.26(6) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 120.18(6) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.34(6) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.31(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 121.02(6) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C16 C11 C12 118.10(5) . . ?
C16 C11 C3 119.74(5) . . ?
C12 C11 C3 122.16(5) . . ?
C13 C12 C11 120.81(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.39(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.35(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.09(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.24(5) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N2 106.19(5) . . ?
N1 C23 C24 127.42(5) . . ?
N2 C23 C24 126.05(5) . . ?
N1 C23 Si4 53.03(3) . . ?
N2 C23 Si4 53.95(3) . . ?
C24 C23 Si4 167.15(4) . . ?
C29 C24 C25 120.07(5) . . ?
C29 C24 C23 118.50(5) . . ?
C25 C24 C23 121.30(5) . . ?
C26 C25 C24 119.69(6) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 120.26(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.06(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.01(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 119.89(6) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
N1 C30 C32 105.76(5) . . ?
N1 C30 C31 111.67(5) . . ?
C32 C30 C31 108.76(6) . . ?
N1 C30 C33 110.25(5) . . ?
C32 C30 C33 109.72(6) . . ?
C31 C30 C33 110.54(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C37 106.00(5) . . ?
N2 C34 C36 113.55(5) . . ?
C37 C34 C36 109.55(5) . . ?
N2 C34 C35 109.32(5) . . ?
C37 C34 C35 108.77(6) . . ?
C36 C34 C35 109.51(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Si4 N1 C23 117.59(4) . . . . ?
N2 Si4 N1 C23 7.09(3) . . . . ?
Cu1 Si4 N1 C23 -100.05(3) 3_666 . . . ?
C4 Si4 N1 C30 -68.98(6) . . . . ?
N2 Si4 N1 C30 -179.48(6) . . . . ?
Cu1 Si4 N1 C30 73.37(6) 3_666 . . . ?
C23 Si4 N1 C30 173.43(8) . . . . ?
C4 Si4 N2 C23 -119.23(4) . . . . ?
N1 Si4 N2 C23 -7.08(3) . . . . ?
Cu1 Si4 N2 C23 112.68(3) 3_666 . . . ?
C4 Si4 N2 C34 74.35(6) . . . . ?
N1 Si4 N2 C34 -173.50(6) . . . . ?
Cu1 Si4 N2 C34 -53.74(6) 3_666 . . . ?
C23 Si4 N2 C34 -166.42(8) . . . . ?
Si2 C1 C2 C3 -119.28(5) . . . . ?
Si3 C1 C2 C3 108.43(5) . . . . ?
Si1 C1 C2 C3 -2.23(6) . . . . ?
Si2 C1 C2 C5 70.11(6) . . . . ?
Si3 C1 C2 C5 -62.18(5) . . . . ?
Si1 C1 C2 C5 -172.84(4) . . . . ?
C5 C2 C3 C4 170.87(5) . . . . ?
C1 C2 C3 C4 0.57(7) . . . . ?
C5 C2 C3 C11 -9.03(8) . . . . ?
C1 C2 C3 C11 -179.33(5) . . . . ?
C2 C3 C4 Si1 1.60(6) . . . . ?
C11 C3 C4 Si1 -178.50(4) . . . . ?
C2 C3 C4 Si4 -170.33(5) . . . . ?
C11 C3 C4 Si4 9.57(10) . . . . ?
C1 Si1 C4 C3 -2.45(4) . . . . ?
Cu1 Si1 C4 C3 177.76(3) . . . . ?
C1 Si1 C4 Si4 172.31(3) . . . . ?
Cu1 Si1 C4 Si4 -7.48(4) . . . . ?
N1 Si4 C4 C3 -30.96(8) . . . . ?
N2 Si4 C4 C3 49.72(7) . . . . ?
Cu1 Si4 C4 C3 -178.98(6) 3_666 . . . ?
C23 Si4 C4 C3 9.72(8) . . . . ?
N1 Si4 C4 Si1 157.00(2) . . . . ?
N2 Si4 C4 Si1 -122.31(3) . . . . ?
Cu1 Si4 C4 Si1 8.98(3) 3_666 . . . ?
C23 Si4 C4 Si1 -162.31(2) . . . . ?
C3 C2 C5 C6 129.10(6) . . . . ?
C1 C2 C5 C6 -60.90(7) . . . . ?
C3 C2 C5 C10 -56.00(8) . . . . ?
C1 C2 C5 C10 114.00(6) . . . . ?
C10 C5 C6 C7 -4.61(9) . . . . ?
C2 C5 C6 C7 170.39(6) . . . . ?
C5 C6 C7 C8 1.06(10) . . . . ?
C6 C7 C8 C9 3.01(10) . . . . ?
C7 C8 C9 C10 -3.40(10) . . . . ?
C8 C9 C10 C5 -0.27(10) . . . . ?
C6 C5 C10 C9 4.21(9) . . . . ?
C2 C5 C10 C9 -170.93(6) . . . . ?
C2 C3 C11 C16 131.50(6) . . . . ?
C4 C3 C11 C16 -48.40(8) . . . . ?
C2 C3 C11 C12 -48.84(8) . . . . ?
C4 C3 C11 C12 131.26(6) . . . . ?
C16 C11 C12 C13 -0.29(10) . . . . ?
C3 C11 C12 C13 -179.96(6) . . . . ?
C11 C12 C13 C14 -0.71(12) . . . . ?
C12 C13 C14 C15 0.76(12) . . . . ?
C13 C14 C15 C16 0.20(11) . . . . ?
C14 C15 C16 C11 -1.23(10) . . . . ?
C12 C11 C16 C15 1.26(9) . . . . ?
C3 C11 C16 C15 -179.07(6) . . . . ?
C30 N1 C23 N2 176.21(6) . . . . ?
Si4 N1 C23 N2 -9.74(4) . . . . ?
C30 N1 C23 C24 -10.20(10) . . . . ?
Si4 N1 C23 C24 163.86(5) . . . . ?
C30 N1 C23 Si4 -174.05(7) . . . . ?
C34 N2 C23 N1 177.43(5) . . . . ?
Si4 N2 C23 N1 9.62(4) . . . . ?
C34 N2 C23 C24 3.73(9) . . . . ?
Si4 N2 C23 C24 -164.08(5) . . . . ?
C34 N2 C23 Si4 167.81(7) . . . . ?
N1 C23 C24 C29 -76.26(8) . . . . ?
N2 C23 C24 C29 96.12(7) . . . . ?
Si4 C23 C24 C29 10.8(2) . . . . ?
N1 C23 C24 C25 107.89(7) . . . . ?
N2 C23 C24 C25 -79.72(8) . . . . ?
Si4 C23 C24 C25 -165.00(16) . . . . ?
C29 C24 C25 C26 -0.88(9) . . . . ?
C23 C24 C25 C26 174.90(6) . . . . ?
C24 C25 C26 C27 -0.47(10) . . . . ?
C25 C26 C27 C28 1.27(11) . . . . ?
C26 C27 C28 C29 -0.71(11) . . . . ?
C27 C28 C29 C24 -0.64(10) . . . . ?
C25 C24 C29 C28 1.43(10) . . . . ?
C23 C24 C29 C28 -174.46(6) . . . . ?
C23 N1 C30 C32 -154.37(6) . . . . ?
Si4 N1 C30 C32 34.36(8) . . . . ?
C23 N1 C30 C31 -36.22(9) . . . . ?
Si4 N1 C30 C31 152.51(6) . . . . ?
C23 N1 C30 C33 87.09(8) . . . . ?
Si4 N1 C30 C33 -84.19(7) . . . . ?
C23 N2 C34 C37 -155.39(6) . . . . ?
Si4 N2 C34 C37 6.55(8) . . . . ?
C23 N2 C34 C36 -35.08(8) . . . . ?
Si4 N2 C34 C36 126.87(5) . . . . ?
C23 N2 C34 C35 87.53(7) . . . . ?
Si4 N2 C34 C35 -110.53(6) . . . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.059

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lch0620
_database_code_depnum_ccdc_archive 'CCDC 2368318'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-07-05 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'K(C12H24O6)[SiC4(C6H5)2(Si(CH3)3)2Si(C15H23N2)] *1.25O(C2H5)2'
_chemical_formula_sum            'C54 H87.50 K N2 O7.25 Si4'
_chemical_formula_weight         1032.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3502(6)
_cell_length_b                   29.6584(12)
_cell_length_c                   31.1403(12)
_cell_angle_alpha                64.5446(16)
_cell_angle_beta                 87.8632(17)
_cell_angle_gamma                80.4353(17)
_cell_volume                     11791.8(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      34.91

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             4468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.220
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9475
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            664021
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.265
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             103614
_reflns_number_gt                84143
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         103614
_refine_ls_number_parameters     2626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.12209(3) 0.47867(2) 0.70756(2) 0.01292(6) Uani 1 1 d . . . . .
Si2 Si 0.13185(2) 0.54636(2) 0.59292(2) 0.01291(6) Uani 1 1 d . . . . .
Si3 Si 0.12850(3) 0.36798(2) 0.79862(2) 0.01301(6) Uani 1 1 d . . . . .
Si4 Si 0.10345(3) 0.54845(2) 0.72494(2) 0.01806(7) Uani 1 1 d . . . . .
N1 N 0.16220(8) 0.52874(5) 0.78463(4) 0.0195(2) Uani 1 1 d . . . . .
N2 N 0.01349(8) 0.54256(5) 0.77153(4) 0.0185(2) Uani 1 1 d . . . . .
C1 C 0.12940(8) 0.48664(4) 0.64634(4) 0.01178(18) Uani 1 1 d . . . . .
C2 C 0.13772(8) 0.43652(4) 0.64963(4) 0.01142(18) Uani 1 1 d . . . . .
C3 C 0.14102(8) 0.39652(4) 0.69639(4) 0.01157(18) Uani 1 1 d . . . . .
C4 C 0.13286(8) 0.41014(4) 0.73517(4) 0.01216(18) Uani 1 1 d . . . . .
C5 C 0.13868(8) 0.42433(4) 0.60802(4) 0.01227(18) Uani 1 1 d . . . . .
C6 C 0.06419(9) 0.44531(5) 0.57373(4) 0.0154(2) Uani 1 1 d . . . . .
H6 H 0.014258 0.469471 0.576071 0.019 Uiso 1 1 calc R U . . .
C7 C 0.06154(10) 0.43163(5) 0.53629(5) 0.0198(2) Uani 1 1 d . . . . .
H7 H 0.010296 0.446559 0.513460 0.024 Uiso 1 1 calc R U . . .
C8 C 0.13350(11) 0.39626(5) 0.53221(5) 0.0209(2) Uani 1 1 d . . . . .
H8 H 0.131573 0.386643 0.506874 0.025 Uiso 1 1 calc R U . . .
C9 C 0.20832(10) 0.37513(5) 0.56565(5) 0.0199(2) Uani 1 1 d . . . . .
H9 H 0.257714 0.350797 0.563187 0.024 Uiso 1 1 calc R U . . .
C10 C 0.21162(9) 0.38926(5) 0.60276(5) 0.0160(2) Uani 1 1 d . . . . .
H10 H 0.264066 0.374961 0.624886 0.019 Uiso 1 1 calc R U . . .
C11 C 0.14627(9) 0.34300(4) 0.70383(4) 0.01318(19) Uani 1 1 d . . . . .
C12 C 0.07032(9) 0.32748(5) 0.68998(5) 0.0174(2) Uani 1 1 d . . . . .
H12 H 0.014881 0.351477 0.675767 0.021 Uiso 1 1 calc R U . . .
C13 C 0.07405(11) 0.27781(5) 0.69650(6) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.021235 0.268166 0.687102 0.028 Uiso 1 1 calc R U . . .
C14 C 0.15468(12) 0.24228(5) 0.71670(6) 0.0259(3) Uani 1 1 d . . . . .
H14 H 0.157671 0.208415 0.720828 0.031 Uiso 1 1 calc R U . . .
C15 C 0.23095(12) 0.25667(5) 0.73084(6) 0.0252(3) Uani 1 1 d . . . . .
H15 H 0.286262 0.232497 0.744876 0.030 Uiso 1 1 calc R U . . .
C16 C 0.22676(10) 0.30654(5) 0.72451(5) 0.0186(2) Uani 1 1 d . . . . .
H16 H 0.279402 0.315873 0.734413 0.022 Uiso 1 1 calc R U . . .
C17 C 0.20528(11) 0.58838(5) 0.60274(5) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.271511 0.571725 0.609063 0.033 Uiso 1 1 calc R U . . .
H H 0.182184 0.594648 0.630028 0.033 Uiso 1 1 calc R U . . .
HA H 0.200369 0.620654 0.574254 0.033 Uiso 1 1 calc R U . . .
C18 C 0.00984(10) 0.58528(5) 0.57495(5) 0.0222(3) Uani 1 1 d . . . . .
H18G H 0.012363 0.615192 0.544850 0.033 Uiso 1 1 calc R U . A 1
H18H H -0.012969 0.596013 0.599708 0.033 Uiso 1 1 calc R U . A 1
H18I H -0.033272 0.564847 0.570958 0.033 Uiso 1 1 calc R U . A 1
C19 C 0.18285(10) 0.54047(6) 0.53840(5) 0.0203(2) Uani 1 1 d . . . . .
H19A H 0.183817 0.574317 0.512754 0.031 Uiso 1 1 calc R U . . .
H19B H 0.143729 0.522522 0.528108 0.031 Uiso 1 1 calc R U . . .
H19C H 0.247449 0.521511 0.546048 0.031 Uiso 1 1 calc R U . . .
C20 C 0.07492(14) 0.40535(6) 0.83167(6) 0.0297(3) Uani 1 1 d . . . . .
H20A H 0.084027 0.384149 0.865993 0.045 Uiso 1 1 calc R U . . .
H20B H 0.007124 0.416315 0.823362 0.045 Uiso 1 1 calc R U . . .
H20C H 0.105596 0.435103 0.822913 0.045 Uiso 1 1 calc R U . . .
C21 C 0.05756(10) 0.31569(5) 0.81222(5) 0.0207(2) Uani 1 1 d . . . . .
H21A H 0.091614 0.290646 0.802065 0.031 Uiso 1 1 calc R U . . .
H21B H -0.004045 0.329890 0.795149 0.031 Uiso 1 1 calc R U . . .
H21C H 0.048196 0.299326 0.846536 0.031 Uiso 1 1 calc R U . . .
C22 C 0.24812(10) 0.33543(6) 0.82848(5) 0.0220(3) Uani 1 1 d . . . . .
H22A H 0.240467 0.313142 0.861989 0.033 Uiso 1 1 calc R U . . .
H22B H 0.285921 0.360882 0.826452 0.033 Uiso 1 1 calc R U . . .
H22C H 0.280294 0.315319 0.812563 0.033 Uiso 1 1 calc R U . . .
C23 C 0.07956(10) 0.53737(5) 0.80334(5) 0.0167(2) Uani 1 1 d . . . . .
C24 C 0.06620(10) 0.54607(6) 0.84700(5) 0.0207(2) Uani 1 1 d . . . . .
C25 C 0.05914(14) 0.50628(7) 0.89128(6) 0.0329(4) Uani 1 1 d . . . . .
H25 H 0.059910 0.473167 0.893742 0.039 Uiso 1 1 calc R U . . .
C26 C 0.05096(18) 0.51475(10) 0.93205(7) 0.0465(5) Uani 1 1 d . . . . .
H26 H 0.047154 0.487358 0.962274 0.056 Uiso 1 1 calc R U . . .
C27 C 0.04839(16) 0.56277(11) 0.92847(8) 0.0484(6) Uani 1 1 d . . . . .
H27 H 0.043124 0.568475 0.956301 0.058 Uiso 1 1 calc R U . . .
C28 C 0.05339(15) 0.60244(9) 0.88493(9) 0.0442(5) Uani 1 1 d . . . . .
H28 H 0.050553 0.635607 0.882720 0.053 Uiso 1 1 calc R U . . .
C29 C 0.06263(13) 0.59454(7) 0.84376(7) 0.0303(3) Uani 1 1 d . . . . .
H29 H 0.066451 0.622163 0.813701 0.036 Uiso 1 1 calc R U . . .
C30A C 0.26081(18) 0.52322(12) 0.80119(11) 0.0184(4) Uani 0.841(4) 1 d . . P B
1
C30B C 0.2591(15) 0.5345(6) 0.7934(7) 0.026(4) Uiso 0.159(4) 1 d . . P B 2
C31A C 0.32236(14) 0.49042(10) 0.78130(9) 0.0352(5) Uani 0.841(4) 1 d . . P B 1
H31A H 0.388924 0.487714 0.789583 0.053 Uiso 0.841(4) 1 calc R U P B 1
H31B H 0.313108 0.505766 0.746598 0.053 Uiso 0.841(4) 1 calc R U P B 1
H31C H 0.304819 0.456583 0.794871 0.053 Uiso 0.841(4) 1 calc R U P B 1
C31B C 0.2902(14) 0.4787(7) 0.8302(7) 0.062(5) Uiso 0.159(4) 1 d . . P B 2
H31D H 0.257410 0.472693 0.859844 0.093 Uiso 0.159(4) 1 calc R U P B 2
H31E H 0.358689 0.472244 0.836570 0.093 Uiso 0.159(4) 1 calc R U P B 2
H31F H 0.274268 0.455847 0.817375 0.093 Uiso 0.159(4) 1 calc R U P B 2
C32A C 0.27574(14) 0.49754(8) 0.85544(7) 0.0273(4) Uani 0.841(4) 1 d . . P B 1
H32A H 0.248423 0.466336 0.868556 0.041 Uiso 0.841(4) 1 calc R U P B 1
H32B H 0.244732 0.520479 0.868742 0.041 Uiso 0.841(4) 1 calc R U P B 1
H32C H 0.343603 0.489363 0.863735 0.041 Uiso 0.841(4) 1 calc R U P B 1
C32B C 0.2772(9) 0.5707(5) 0.8076(5) 0.033(2) Uiso 0.159(4) 1 d . . P B 2
H32D H 0.254364 0.604581 0.782688 0.050 Uiso 0.159(4) 1 calc R U P B 2
H32E H 0.345490 0.566759 0.813231 0.050 Uiso 0.159(4) 1 calc R U P B 2
H32F H 0.244708 0.566229 0.837086 0.050 Uiso 0.159(4) 1 calc R U P B 2
C33A C 0.28811(17) 0.57600(9) 0.78103(9) 0.0360(5) Uani 0.841(4) 1 d . . P B 1
H33A H 0.353693 0.573277 0.790842 0.054 Uiso 0.841(4) 1 calc R U P B 1
H33B H 0.246159 0.597201 0.793123 0.054 Uiso 0.841(4) 1 calc R U P B 1
H33C H 0.281985 0.591355 0.746206 0.054 Uiso 0.841(4) 1 calc R U P B 1
C33B C 0.3150(9) 0.5403(5) 0.7470(4) 0.034(3) Uiso 0.159(4) 1 d . . P B 2
H33D H 0.294324 0.518786 0.733888 0.052 Uiso 0.159(4) 1 calc R U P B 2
H33E H 0.382989 0.530076 0.755088 0.052 Uiso 0.159(4) 1 calc R U P B 2
H33F H 0.302480 0.575746 0.723333 0.052 Uiso 0.159(4) 1 calc R U P B 2
C34 C -0.09009(10) 0.55573(6) 0.77124(6) 0.0256(3) Uani 1 1 d . . . . .
C35 C -0.12722(15) 0.55778(12) 0.72503(10) 0.0571(7) Uani 1 1 d . . . . .
H35A H -0.196249 0.567175 0.722625 0.086 Uiso 1 1 calc R U . . .
H35B H -0.109606 0.524471 0.724902 0.086 Uiso 1 1 calc R U . . .
H35C H -0.099646 0.583020 0.697906 0.086 Uiso 1 1 calc R U . . .
C36 C -0.13044(15) 0.51577(11) 0.81285(10) 0.0596(7) Uani 1 1 d . . . . .
H36A H -0.199663 0.523317 0.809974 0.089 Uiso 1 1 calc R U . . .
H36B H -0.109237 0.515465 0.842538 0.089 Uiso 1 1 calc R U . . .
H36C H -0.108662 0.482541 0.813089 0.089 Uiso 1 1 calc R U . . .
C37 C -0.12025(15) 0.60762(9) 0.77046(12) 0.0594(8) Uani 1 1 d . . . . .
H37A H -0.091519 0.632744 0.743761 0.089 Uiso 1 1 calc R U . . .
H37B H -0.099413 0.606930 0.800379 0.089 Uiso 1 1 calc R U . . .
H37C H -0.189281 0.616681 0.766730 0.089 Uiso 1 1 calc R U . . .
Si5 Si 0.48747(3) 0.21661(2) 0.44130(2) 0.01367(6) Uani 1 1 d . . . . .
Si6 Si 0.51804(2) 0.19907(2) 0.54964(2) 0.01203(6) Uani 1 1 d . . . . .
Si7 Si 0.48659(3) 0.28680(2) 0.32695(2) 0.01284(6) Uani 1 1 d . . . . .
Si8 Si 0.49079(3) 0.12997(2) 0.46667(2) 0.01658(7) Uani 1 1 d . . . . .
N3 N 0.56956(9) 0.10935(4) 0.42666(4) 0.01758(19) Uani 1 1 d . . . . .
N4 N 0.41885(9) 0.12061(5) 0.42321(4) 0.0186(2) Uani 1 1 d . . . . .
C38 C 0.49823(8) 0.24039(4) 0.48549(4) 0.01175(18) Uani 1 1 d . . . . .
C39 C 0.49815(8) 0.29357(4) 0.45849(4) 0.01115(18) Uani 1 1 d . . . . .
C40 C 0.48834(8) 0.31257(4) 0.40826(4) 0.01201(18) Uani 1 1 d . . . . .
C41 C 0.48259(9) 0.27670(4) 0.38942(4) 0.01373(19) Uani 1 1 d . . . . .
C42 C 0.51014(8) 0.32706(4) 0.48179(4) 0.01207(18) Uani 1 1 d . . . . .
C43 C 0.43800(9) 0.34165(5) 0.50687(5) 0.0178(2) Uani 1 1 d . . . . .
H43 H 0.377562 0.332570 0.506848 0.021 Uiso 1 1 calc R U . . .
C44 C 0.45277(11) 0.36925(6) 0.53193(5) 0.0218(3) Uani 1 1 d . . . . .
H44 H 0.402824 0.378225 0.549145 0.026 Uiso 1 1 calc R U . . .
C45 C 0.53992(11) 0.38371(5) 0.53191(5) 0.0217(3) Uani 1 1 d . . . . .
H45 H 0.550303 0.402052 0.549401 0.026 Uiso 1 1 calc R U . . .
C46 C 0.61145(10) 0.37104(6) 0.50604(6) 0.0215(3) Uani 1 1 d . . . . .
H46 H 0.670960 0.381400 0.505170 0.026 Uiso 1 1 calc R U . . .
C47 C 0.59671(9) 0.34320(5) 0.48129(5) 0.0173(2) Uani 1 1 d . . . . .
H47 H 0.646571 0.334946 0.463637 0.021 Uiso 1 1 calc R U . . .
C48 C 0.47702(9) 0.36783(4) 0.37587(4) 0.01300(19) Uani 1 1 d . . . . .
C49 C 0.38956(10) 0.39444(5) 0.35331(6) 0.0225(3) Uani 1 1 d . . . . .
H49 H 0.336586 0.377374 0.360243 0.027 Uiso 1 1 calc R U . . .
C50 C 0.37776(13) 0.44547(6) 0.32085(6) 0.0294(3) Uani 1 1 d . . . . .
H50 H 0.317310 0.462692 0.306261 0.035 Uiso 1 1 calc R U . . .
C51 C 0.45397(13) 0.47077(5) 0.31004(5) 0.0269(3) Uani 1 1 d . . . . .
H51 H 0.446603 0.505220 0.287407 0.032 Uiso 1 1 calc R U . . .
C52 C 0.54123(13) 0.44572(6) 0.33232(6) 0.0287(3) Uani 1 1 d . . . . .
H52 H 0.593687 0.463177 0.325401 0.034 Uiso 1 1 calc R U . . .
C53 C 0.55232(11) 0.39496(5) 0.36489(5) 0.0229(3) Uani 1 1 d . . . . .
H53 H 0.612584 0.378340 0.380050 0.027 Uiso 1 1 calc R U . . .
C54 C 0.62280(10) 0.14704(5) 0.56232(5) 0.0197(2) Uani 1 1 d . . . . .
H54A H 0.679833 0.161942 0.550312 0.029 Uiso 1 1 calc R U . . .
H54B H 0.612142 0.125923 0.546506 0.029 Uiso 1 1 calc R U . . .
H54C H 0.630937 0.126168 0.596733 0.029 Uiso 1 1 calc R U . . .
C55 C 0.41519(10) 0.16471(5) 0.57485(5) 0.0182(2) Uani 1 1 d . . . . .
H55A H 0.434257 0.136498 0.605965 0.027 Uiso 1 1 calc R U . . .
H55B H 0.395642 0.151606 0.553190 0.027 Uiso 1 1 calc R U . . .
H55C H 0.362236 0.188170 0.578503 0.027 Uiso 1 1 calc R U . . .
C56 C 0.53764(10) 0.23104(5) 0.58872(5) 0.0187(2) Uani 1 1 d . . . . .
H56A H 0.563599 0.205408 0.619959 0.028 Uiso 1 1 calc R U . . .
H56B H 0.477290 0.249683 0.592582 0.028 Uiso 1 1 calc R U . . .
H56C H 0.582191 0.254632 0.573891 0.028 Uiso 1 1 calc R U . . .
C57 C 0.52826(12) 0.22476(5) 0.32437(5) 0.0240(3) Uani 1 1 d . . . . .
H57A H 0.594416 0.212574 0.335889 0.036 Uiso 1 1 calc R U . . .
H57B H 0.522969 0.229267 0.291429 0.036 Uiso 1 1 calc R U . . .
H57C H 0.489218 0.199987 0.344433 0.036 Uiso 1 1 calc R U . . .
C58 C 0.36974(10) 0.31340(6) 0.29240(5) 0.0220(3) Uani 1 1 d . . . . .
H58A H 0.325247 0.289715 0.306974 0.033 Uiso 1 1 calc R U . . .
H58B H 0.379046 0.318342 0.259428 0.033 Uiso 1 1 calc R U . . .
H58C H 0.344210 0.345957 0.292841 0.033 Uiso 1 1 calc R U . . .
C59 C 0.57141(11) 0.33006(6) 0.29156(5) 0.0239(3) Uani 1 1 d . . . . .
H59A H 0.549580 0.364032 0.289582 0.036 Uiso 1 1 calc R U . . .
H59B H 0.574376 0.331736 0.259425 0.036 Uiso 1 1 calc R U . . .
H59C H 0.634421 0.316921 0.307253 0.036 Uiso 1 1 calc R U . . .
C60 C 0.49600(10) 0.10014(5) 0.40811(5) 0.0167(2) Uani 1 1 d . . . . .
C61 C 0.50032(10) 0.06813(5) 0.38184(5) 0.0190(2) Uani 1 1 d . . . . .
C62 C 0.50687(11) 0.08861(6) 0.33257(5) 0.0229(3) Uani 1 1 d . . . . .
H62 H 0.505864 0.123967 0.314836 0.027 Uiso 1 1 calc R U . . .
C63 C 0.51487(12) 0.05733(7) 0.30930(6) 0.0296(3) Uani 1 1 d . . . . .
H63 H 0.519791 0.071300 0.275706 0.036 Uiso 1 1 calc R U . . .
C64 C 0.51567(12) 0.00578(7) 0.33510(7) 0.0330(4) Uani 1 1 d . . . . .
H64 H 0.521919 -0.015544 0.319157 0.040 Uiso 1 1 calc R U . . .
C65 C 0.50737(13) -0.01485(6) 0.38421(7) 0.0314(3) Uani 1 1 d . . . . .
H65 H 0.506672 -0.050084 0.401703 0.038 Uiso 1 1 calc R U . . .
C66 C 0.50009(12) 0.01624(6) 0.40764(6) 0.0250(3) Uani 1 1 d . . . . .
H66 H 0.494959 0.002184 0.441222 0.030 Uiso 1 1 calc R U . . .
C67 C 0.67138(10) 0.09072(5) 0.42844(5) 0.0212(2) Uani 1 1 d . . . . .
C68 C 0.72038(12) 0.12616(7) 0.44025(7) 0.0293(3) Uani 1 1 d . . . . .
H68A H 0.705867 0.160607 0.414815 0.044 Uiso 1 1 calc R U . . .
H68B H 0.788901 0.114637 0.443124 0.044 Uiso 1 1 calc R U . . .
H68C H 0.697804 0.125993 0.470408 0.044 Uiso 1 1 calc R U . . .
C69 C 0.70600(12) 0.09119(7) 0.38140(6) 0.0296(3) Uani 1 1 d . . . . .
H69A H 0.681926 0.064839 0.376159 0.044 Uiso 1 1 calc R U . . .
H69B H 0.775300 0.084690 0.382443 0.044 Uiso 1 1 calc R U . . .
H69C H 0.683047 0.124353 0.355340 0.044 Uiso 1 1 calc R U . . .
C70 C 0.69385(13) 0.03702(6) 0.46861(7) 0.0322(3) Uani 1 1 d . . . . .
H70A H 0.671422 0.037237 0.498646 0.048 Uiso 1 1 calc R U . . .
H70B H 0.762336 0.025365 0.471509 0.048 Uiso 1 1 calc R U . . .
H70C H 0.662150 0.014146 0.461350 0.048 Uiso 1 1 calc R U . . .
C71 C 0.31743(10) 0.12685(5) 0.41131(5) 0.0202(2) Uani 1 1 d . . . . .
C72 C 0.26370(13) 0.14787(9) 0.44389(7) 0.0359(4) Uani 1 1 d . . . . .
H72A H 0.283731 0.179775 0.438740 0.054 Uiso 1 1 calc R U . . .
H72B H 0.277295 0.123370 0.477159 0.054 Uiso 1 1 calc R U . . .
H72C H 0.195640 0.153933 0.436637 0.054 Uiso 1 1 calc R U . . .
C73 C 0.29598(12) 0.16436(6) 0.35924(6) 0.0286(3) Uani 1 1 d . . . . .
H73A H 0.228102 0.169642 0.351919 0.043 Uiso 1 1 calc R U . . .
H73B H 0.331507 0.150792 0.338684 0.043 Uiso 1 1 calc R U . . .
H73C H 0.314567 0.196694 0.353718 0.043 Uiso 1 1 calc R U . . .
C74 C 0.28632(14) 0.07677(7) 0.42051(8) 0.0357(4) Uani 1 1 d . . . . .
H74A H 0.305622 0.051845 0.453085 0.053 Uiso 1 1 calc R U . . .
H74B H 0.315995 0.064313 0.397941 0.053 Uiso 1 1 calc R U . . .
H74C H 0.217380 0.082012 0.416414 0.053 Uiso 1 1 calc R U . . .
Si9 Si 0.48255(3) 0.29301(2) 0.05673(2) 0.01426(6) Uani 1 1 d . . . . .
Si10 Si 0.46320(2) 0.30502(2) -0.05074(2) 0.01141(6) Uani 1 1 d . . . . .
Si11 Si 0.49310(3) 0.22302(2) 0.17221(2) 0.01505(6) Uani 1 1 d . . . . .
Si12 Si 0.46300(3) 0.38155(2) 0.02947(2) 0.01505(6) Uani 1 1 d . . . . .
N5 N 0.53074(8) 0.39676(4) 0.07059(4) 0.01688(19) Uani 1 1 d . . . . .
N6 N 0.38227(9) 0.39853(5) 0.07105(4) 0.0191(2) Uani 1 1 d . . . . .
C75 C 0.48195(8) 0.26619(4) 0.01388(4) 0.01123(18) Uani 1 1 d . . . . .
C76 C 0.48547(8) 0.21299(4) 0.04212(4) 0.01095(17) Uani 1 1 d . . . . .
C77 C 0.48764(8) 0.19622(4) 0.09229(4) 0.01228(18) Uani 1 1 d . . . . .
C78 C 0.48431(9) 0.23379(4) 0.10971(4) 0.01413(19) Uani 1 1 d . . . . .
C79 C 0.47584(8) 0.17689(4) 0.02163(4) 0.01202(18) Uani 1 1 d . . . . .
C80 C 0.54068(9) 0.16688(5) -0.00896(5) 0.0166(2) Uani 1 1 d . . . . .
H80 H 0.597099 0.181097 -0.015018 0.020 Uiso 1 1 calc R U . . .
C81 C 0.52442(10) 0.13651(6) -0.03077(6) 0.0218(3) Uani 1 1 d . . . . .
H81 H 0.569558 0.130287 -0.051514 0.026 Uiso 1 1 calc R U . . .
C82 C 0.44267(11) 0.11529(6) -0.02239(6) 0.0239(3) Uani 1 1 d . . . . .
H82 H 0.429889 0.096077 -0.038615 0.029 Uiso 1 1 calc R U . . .
C83 C 0.37981(10) 0.12238(5) 0.00989(6) 0.0238(3) Uani 1 1 d . . . . .
H83 H 0.325146 0.106634 0.017033 0.029 Uiso 1 1 calc R U . . .
C84 C 0.39660(9) 0.15249(5) 0.03181(5) 0.0182(2) Uani 1 1 d . . . . .
H84 H 0.353416 0.156640 0.054222 0.022 Uiso 1 1 calc R U . . .
C85 C 0.50148(9) 0.14110(4) 0.12543(4) 0.01342(19) Uani 1 1 d . . . . .
C86 C 0.43080(10) 0.11965(5) 0.15574(5) 0.0212(2) Uani 1 1 d . . . . .
H86 H 0.371051 0.139951 0.153825 0.025 Uiso 1 1 calc R U . . .
C87 C 0.44642(12) 0.06902(6) 0.18871(6) 0.0266(3) Uani 1 1 d . . . . .
H87 H 0.397298 0.055201 0.208928 0.032 Uiso 1 1 calc R U . . .
C88 C 0.53286(12) 0.03866(5) 0.19229(5) 0.0233(3) Uani 1 1 d . . . . .
H88 H 0.543586 0.004257 0.215110 0.028 Uiso 1 1 calc R U . . .
C89 C 0.60357(12) 0.05903(5) 0.16219(6) 0.0238(3) Uani 1 1 d . . . . .
H89 H 0.663136 0.038536 0.164212 0.029 Uiso 1 1 calc R U . . .
C90 C 0.58729(10) 0.10961(5) 0.12894(5) 0.0198(2) Uani 1 1 d . . . . .
H90 H 0.635992 0.122951 0.108135 0.024 Uiso 1 1 calc R U . . .
C91 C 0.56287(10) 0.34186(5) -0.07516(5) 0.0218(3) Uani 1 1 d . . . . .
H91A H 0.620977 0.318524 -0.073692 0.033 Uiso 1 1 calc R U . . .
H91B H 0.572320 0.360017 -0.056198 0.033 Uiso 1 1 calc R U . . .
H91C H 0.547212 0.366239 -0.108307 0.033 Uiso 1 1 calc R U . . .
C92 C 0.35272(10) 0.35399(5) -0.06551(5) 0.0198(2) Uani 1 1 d . . . . .
H92A H 0.344204 0.373116 -0.100140 0.030 Uiso 1 1 calc R U . . .
H92B H 0.358503 0.377180 -0.051277 0.030 Uiso 1 1 calc R U . . .
H92C H 0.297990 0.337140 -0.052809 0.030 Uiso 1 1 calc R U . . .
C93 C 0.45548(10) 0.27162(5) -0.08998(5) 0.0176(2) Uani 1 1 d . . . . .
H93A H 0.412177 0.247089 -0.076410 0.026 Uiso 1 1 calc R U . . .
H93B H 0.518375 0.253915 -0.091957 0.026 Uiso 1 1 calc R U . . .
H93C H 0.431870 0.296549 -0.121923 0.026 Uiso 1 1 calc R U . . .
C94 C 0.5102(2) 0.28315(7) 0.17432(6) 0.0490(6) Uani 1 1 d . . . . .
H94A H 0.506967 0.278991 0.207284 0.074 Uiso 1 1 calc R U . . .
H94B H 0.460390 0.310686 0.154704 0.074 Uiso 1 1 calc R U . . .
H94C H 0.572104 0.291294 0.162093 0.074 Uiso 1 1 calc R U . . .
C95 C 0.38598(12) 0.20401(9) 0.20777(6) 0.0358(4) Uani 1 1 d . . . . .
H95A H 0.381907 0.168999 0.214316 0.054 Uiso 1 1 calc R U . . .
H95B H 0.329052 0.226499 0.189653 0.054 Uiso 1 1 calc R U . . .
H95C H 0.391118 0.206614 0.237889 0.054 Uiso 1 1 calc R U . . .
C96 C 0.59712(12) 0.17422(7) 0.20600(5) 0.0290(3) Uani 1 1 d . . . . .
H96A H 0.601077 0.171898 0.238260 0.044 Uiso 1 1 calc R U . . .
H96B H 0.655230 0.184002 0.189661 0.044 Uiso 1 1 calc R U . . .
H96C H 0.589386 0.141267 0.207744 0.044 Uiso 1 1 calc R U . . .
C97 C 0.45161(10) 0.41157(5) 0.08854(4) 0.0164(2) Uani 1 1 d . . . . .
C98 C 0.44145(10) 0.43976(5) 0.11865(5) 0.0184(2) Uani 1 1 d . . . . .
C99 C 0.43642(13) 0.41415(5) 0.16778(5) 0.0252(3) Uani 1 1 d . . . . .
H99 H 0.441232 0.378342 0.182260 0.030 Uiso 1 1 calc R U . . .
C100 C 0.42439(14) 0.44043(6) 0.19609(6) 0.0293(3) Uani 1 1 d . . . . .
H100 H 0.420204 0.422640 0.229580 0.035 Uiso 1 1 calc R U . . .
C101 C 0.41864(14) 0.49225(6) 0.17523(7) 0.0315(3) Uani 1 1 d . . . . .
H101 H 0.409803 0.510341 0.194304 0.038 Uiso 1 1 calc R U . . .
C102 C 0.42571(17) 0.51799(6) 0.12656(7) 0.0395(5) Uani 1 1 d . . . . .
H102 H 0.422854 0.553686 0.112394 0.047 Uiso 1 1 calc R U . . .
C103 C 0.43698(15) 0.49200(6) 0.09813(6) 0.0314(4) Uani 1 1 d . . . . .
H103 H 0.441629 0.509984 0.064695 0.038 Uiso 1 1 calc R U . . .
C104 C 0.62848(11) 0.40465(6) 0.07342(6) 0.0246(3) Uani 1 1 d . . . . .
C105 C 0.68518(16) 0.38104(14) 0.04400(14) 0.0746(11) Uani 1 1 d . . . . .
H10A H 0.687622 0.344259 0.059532 0.112 Uiso 1 1 calc R U . . .
H10B H 0.749564 0.388741 0.041264 0.112 Uiso 1 1 calc R U . . .
H10C H 0.655025 0.394874 0.012195 0.112 Uiso 1 1 calc R U . . .
C106 C 0.66598(19) 0.38233(17) 0.12351(9) 0.0934(15) Uani 1 1 d . . . . .
H10D H 0.626070 0.397938 0.141349 0.140 Uiso 1 1 calc R U . . .
H10E H 0.730805 0.388598 0.123900 0.140 Uiso 1 1 calc R U . . .
H10F H 0.665750 0.345753 0.138238 0.140 Uiso 1 1 calc R U . . .
C107 C 0.63694(19) 0.46094(10) 0.04940(11) 0.0607(7) Uani 1 1 d . . . . .
H10G H 0.610135 0.476143 0.016789 0.091 Uiso 1 1 calc R U . . .
H10H H 0.703726 0.464503 0.048702 0.091 Uiso 1 1 calc R U . . .
H10I H 0.602355 0.478169 0.067350 0.091 Uiso 1 1 calc R U . . .
C108 C 0.27957(11) 0.40432(6) 0.07798(6) 0.0257(3) Uani 1 1 d . . . . .
C109 C 0.23520(15) 0.39753(13) 0.03798(11) 0.0606(8) Uani 1 1 d . . . . .
H10J H 0.250025 0.423495 0.007238 0.091 Uiso 1 1 calc R U . . .
H10K H 0.166461 0.400842 0.040996 0.091 Uiso 1 1 calc R U . . .
H10L H 0.260546 0.363881 0.039954 0.091 Uiso 1 1 calc R U . . .
C110 C 0.25956(18) 0.36333(11) 0.12550(10) 0.0635(8) Uani 1 1 d . . . . .
H11A H 0.290427 0.330230 0.127894 0.095 Uiso 1 1 calc R U . . .
H11B H 0.191153 0.363909 0.128179 0.095 Uiso 1 1 calc R U . . .
H11C H 0.284136 0.369287 0.151218 0.095 Uiso 1 1 calc R U . . .
C111 C 0.23681(15) 0.45649(9) 0.07453(11) 0.0516(6) Uani 1 1 d . . . . .
H11D H 0.261715 0.460951 0.101082 0.077 Uiso 1 1 calc R U . . .
H11E H 0.167859 0.459341 0.075946 0.077 Uiso 1 1 calc R U . . .
H11F H 0.253414 0.482681 0.044360 0.077 Uiso 1 1 calc R U . . .
Si13 Si 0.89575(3) 0.01416(2) 0.79426(2) 0.01208(6) Uani 1 1 d . . . . .
Si14 Si 0.88185(2) -0.05321(2) 0.90803(2) 0.01226(6) Uani 1 1 d . . . . .
Si15 Si 0.88683(2) 0.12440(2) 0.70237(2) 0.01206(6) Uani 1 1 d . . . . .
Si16 Si 0.92257(3) -0.05597(2) 0.77672(2) 0.01616(6) Uani 1 1 d . . . . .
N7 N 0.87978(8) -0.03374(4) 0.71359(4) 0.01632(19) Uani 1 1 d . . . . .
N8 N 1.02461(8) -0.04849(4) 0.73587(4) 0.0178(2) Uani 1 1 d . . . . .
C112 C 0.88248(8) 0.00721(4) 0.85483(4) 0.01099(18) Uani 1 1 d . . . . .
C113 C 0.86755(8) 0.05775(4) 0.85095(4) 0.01075(17) Uani 1 1 d . . . . .
C114 C 0.86407(8) 0.09735(4) 0.80391(4) 0.01109(18) Uani 1 1 d . . . . .
C115 C 0.87819(8) 0.08288(4) 0.76567(4) 0.01134(18) Uani 1 1 d . . . . .
C116 C 0.85907(8) 0.07082(4) 0.89211(4) 0.01185(18) Uani 1 1 d . . . . .
C117 C 0.93165(9) 0.05323(5) 0.92706(4) 0.0144(2) Uani 1 1 d . . . . .
H117 H 0.985676 0.030763 0.925403 0.017 Uiso 1 1 calc R U . . .
C118 C 0.92692(10) 0.06771(5) 0.96419(5) 0.0187(2) Uani 1 1 d . . . . .
H118 H 0.977269 0.055077 0.987440 0.022 Uiso 1 1 calc R U . . .
C119 C 0.84872(11) 0.10062(5) 0.96731(5) 0.0206(2) Uani 1 1 d . . . . .
H119 H 0.845294 0.110828 0.992441 0.025 Uiso 1 1 calc R U . . .
C120 C 0.77538(10) 0.11842(6) 0.93299(5) 0.0210(2) Uani 1 1 d . . . . .
H120 H 0.721669 0.141008 0.934731 0.025 Uiso 1 1 calc R U . . .
C121 C 0.78003(9) 0.10345(5) 0.89623(5) 0.0160(2) Uani 1 1 d . . . . .
H121 H 0.728815 0.115507 0.873508 0.019 Uiso 1 1 calc R U . . .
C122 C 0.85355(9) 0.15139(4) 0.79555(4) 0.01253(18) Uani 1 1 d . . . . .
C123 C 0.92528(10) 0.16908(5) 0.81034(5) 0.0169(2) Uani 1 1 d . . . . .
H123 H 0.980374 0.146056 0.826696 0.020 Uiso 1 1 calc R U . . .
C124 C 0.91711(12) 0.21978(5) 0.80148(5) 0.0236(3) Uani 1 1 d . . . . .
H124 H 0.966903 0.231091 0.811361 0.028 Uiso 1 1 calc R U . . .
C125 C 0.83657(13) 0.25389(5) 0.77829(6) 0.0272(3) Uani 1 1 d . . . . .
H125 H 0.830719 0.288411 0.772541 0.033 Uiso 1 1 calc R U . . .
C126 C 0.76441(12) 0.23701(5) 0.76352(6) 0.0254(3) Uani 1 1 d . . . . .
H126 H 0.709041 0.260099 0.747630 0.031 Uiso 1 1 calc R U . . .
C127 C 0.77320(10) 0.18635(5) 0.77199(5) 0.0189(2) Uani 1 1 d . . . . .
H127 H 0.723658 0.175356 0.761560 0.023 Uiso 1 1 calc R U . . .
C128 C 0.81087(10) -0.09534(5) 0.89700(5) 0.0193(2) Uani 1 1 d . . . . .
H12A H 0.835058 -0.100888 0.869506 0.029 Uiso 1 1 calc R U . . .
H12B H 0.744370 -0.079158 0.890585 0.029 Uiso 1 1 calc R U . . .
H12C H 0.816177 -0.127922 0.925143 0.029 Uiso 1 1 calc R U . . .
C129 C 1.00466(10) -0.09137(5) 0.92599(5) 0.0224(3) Uani 1 1 d . . . . .
H12D H 1.002267 -0.122047 0.955430 0.034 Uiso 1 1 calc R U . . .
H12E H 1.046400 -0.071032 0.931200 0.034 Uiso 1 1 calc R U . . .
H12F H 1.029039 -0.100837 0.900664 0.034 Uiso 1 1 calc R U . . .
C130 C 0.83092(9) -0.04791(5) 0.96284(4) 0.0173(2) Uani 1 1 d . . . . .
H13A H 0.766825 -0.028308 0.955128 0.026 Uiso 1 1 calc R U . . .
H13B H 0.870839 -0.030814 0.973768 0.026 Uiso 1 1 calc R U . . .
H13C H 0.828686 -0.081858 0.988047 0.026 Uiso 1 1 calc R U . . .
C131 C 0.95537(11) 0.08752(5) 0.67199(5) 0.0211(2) Uani 1 1 d . . . . .
H13D H 0.926565 0.057767 0.677807 0.032 Uiso 1 1 calc R U . . .
H13E H 1.020885 0.076552 0.684621 0.032 Uiso 1 1 calc R U . . .
H13F H 0.954452 0.108970 0.637682 0.032 Uiso 1 1 calc R U . . .
C132 C 0.94859(10) 0.17982(5) 0.69010(5) 0.0177(2) Uani 1 1 d . . . . .
H13G H 1.006174 0.168272 0.710460 0.027 Uiso 1 1 calc R U . . .
H13H H 0.906418 0.205386 0.696859 0.027 Uiso 1 1 calc R U . . .
H13I H 0.965283 0.194629 0.656615 0.027 Uiso 1 1 calc R U . . .
C133 C 0.76974(10) 0.15312(6) 0.66813(5) 0.0212(2) Uani 1 1 d . . . . .
H13J H 0.731494 0.174106 0.681655 0.032 Uiso 1 1 calc R U . . .
H13K H 0.736208 0.126053 0.670284 0.032 Uiso 1 1 calc R U . . .
H13L H 0.780736 0.174122 0.634686 0.032 Uiso 1 1 calc R U . . .
C134 C 0.96791(9) -0.04083(5) 0.69921(5) 0.0159(2) Uani 1 1 d . . . . .
C135 C 0.99467(10) -0.04392(5) 0.65377(5) 0.0181(2) Uani 1 1 d . . . . .
C136 C 1.02156(10) -0.00238(6) 0.61525(5) 0.0217(2) Uani 1 1 d . . . . .
H136 H 1.027064 0.027419 0.618639 0.026 Uiso 1 1 calc R U . . .
C137 C 1.04025(12) -0.00467(6) 0.57197(5) 0.0264(3) Uani 1 1 d . . . . .
H137 H 1.058511 0.023563 0.545863 0.032 Uiso 1 1 calc R U . . .
C138 C 1.03222(12) -0.04821(7) 0.56691(6) 0.0284(3) Uani 1 1 d . . . . .
H138 H 1.043716 -0.049502 0.537187 0.034 Uiso 1 1 calc R U . . .
C139 C 1.00727(12) -0.08998(6) 0.60552(6) 0.0281(3) Uani 1 1 d . . . . .
H139 H 1.003023 -0.119968 0.602209 0.034 Uiso 1 1 calc R U . . .
C140 C 0.98855(11) -0.08795(6) 0.64893(5) 0.0229(3) Uani 1 1 d . . . . .
H140 H 0.971639 -0.116500 0.675172 0.028 Uiso 1 1 calc R U . . .
C141 C 0.78663(10) -0.02565(6) 0.69079(5) 0.0202(2) Uani 1 1 d . . . . .
C142 C 0.71821(11) 0.00266(7) 0.71330(6) 0.0275(3) Uani 1 1 d . . . . .
H14A H 0.735565 0.035907 0.705119 0.041 Uiso 1 1 calc R U . . .
H14B H 0.721603 -0.016899 0.747962 0.041 Uiso 1 1 calc R U . . .
H14C H 0.653627 0.007095 0.701224 0.041 Uiso 1 1 calc R U . . .
C143 C 0.78335(11) 0.00660(7) 0.63689(6) 0.0272(3) Uani 1 1 d . . . . .
H14D H 0.820987 -0.012754 0.621605 0.041 Uiso 1 1 calc R U . . .
H14E H 0.809280 0.037463 0.629964 0.041 Uiso 1 1 calc R U . . .
H14F H 0.717691 0.015724 0.624616 0.041 Uiso 1 1 calc R U . . .
C144 C 0.75771(13) -0.07694(7) 0.70231(7) 0.0319(3) Uani 1 1 d . . . . .
H14G H 0.760406 -0.097134 0.736883 0.048 Uiso 1 1 calc R U . . .
H14H H 0.801092 -0.094913 0.687584 0.048 Uiso 1 1 calc R U . . .
H14I H 0.693116 -0.071613 0.689836 0.048 Uiso 1 1 calc R U . . .
C145 C 1.12678(10) -0.06737(6) 0.74451(6) 0.0227(3) Uani 1 1 d . . . . .
C146 C 1.15260(13) -0.06879(8) 0.79230(7) 0.0347(4) Uani 1 1 d . . . . .
H14J H 1.116381 -0.091264 0.817325 0.052 Uiso 1 1 calc R U . . .
H14K H 1.137610 -0.034573 0.790576 0.052 Uiso 1 1 calc R U . . .
H14L H 1.220378 -0.081429 0.799630 0.052 Uiso 1 1 calc R U . . .
C147 C 1.18395(12) -0.03244(8) 0.70585(7) 0.0341(4) Uani 1 1 d . . . . .
H14M H 1.164733 0.002365 0.702136 0.051 Uiso 1 1 calc R U . . .
H14N H 1.172350 -0.033866 0.675674 0.051 Uiso 1 1 calc R U . . .
H14O H 1.251437 -0.043417 0.714923 0.051 Uiso 1 1 calc R U . . .
C148 C 1.14915(14) -0.12093(7) 0.74749(8) 0.0375(4) Uani 1 1 d . . . . .
H14P H 1.131956 -0.120162 0.716993 0.056 Uiso 1 1 calc R U . . .
H14Q H 1.112913 -0.143151 0.772727 0.056 Uiso 1 1 calc R U . . .
H14R H 1.216902 -0.133789 0.754668 0.056 Uiso 1 1 calc R U . . .
K1A K 0.01874(7) 0.75670(10) -0.02510(3) 0.0165(3) Uani 0.698(15) 1 d . . P C 1
K1B K 0.0134(4) 0.7732(6) -0.0311(3) 0.0316(12) Uani 0.302(15) 1 d . . P C 2
O1 O 0.20540(7) 0.76841(4) -0.04441(4) 0.0231(2) Uani 1 1 d . . . . .
O2 O 0.08221(8) 0.78014(5) -0.11703(4) 0.0267(2) Uani 1 1 d . . . . .
O3 O -0.10335(8) 0.75662(4) -0.09375(4) 0.02243(19) Uani 1 1 d . . . . .
O4 O -0.17744(7) 0.76696(4) -0.01467(4) 0.02068(19) Uani 1 1 d . . . . .
O5 O -0.05980(7) 0.76926(4) 0.05417(4) 0.01944(18) Uani 1 1 d . . . . .
O6 O 0.12380(7) 0.78808(4) 0.02982(4) 0.01904(18) Uani 1 1 d . . . . .
O7 O 0.10069(10) 0.65163(6) 0.02638(5) 0.0392(3) Uani 1 1 d . . . . .
C149 C 0.23384(11) 0.78521(7) -0.09252(6) 0.0287(3) Uani 1 1 d . . . . .
H14S H 0.302773 0.774522 -0.093300 0.034 Uiso 1 1 calc R U . . .
H14T H 0.219445 0.822618 -0.109279 0.034 Uiso 1 1 calc R U . . .
C150 C 0.18072(12) 0.76219(8) -0.11638(7) 0.0327(4) Uani 1 1 d . . . . .
H15A H 0.201713 0.771615 -0.149333 0.039 Uiso 1 1 calc R U . . .
H15B H 0.193521 0.724810 -0.098873 0.039 Uiso 1 1 calc R U . . .
C151 C 0.02854(14) 0.76368(9) -0.14324(7) 0.0375(4) Uani 1 1 d . . . . .
H15C H 0.040455 0.726235 -0.129628 0.045 Uiso 1 1 calc R U . . .
H15D H 0.047587 0.777058 -0.176749 0.045 Uiso 1 1 calc R U . . .
C152 C -0.07482(13) 0.78236(8) -0.14116(6) 0.0327(4) Uani 1 1 d . . . . .
H15E H -0.085656 0.819320 -0.150801 0.039 Uiso 1 1 calc R U . . .
H15F H -0.112231 0.775659 -0.163227 0.039 Uiso 1 1 calc R U . . .
C153 C -0.20302(10) 0.76927(6) -0.09009(5) 0.0223(3) Uani 1 1 d . . . . .
H15G H -0.237712 0.756490 -0.108271 0.027 Uiso 1 1 calc R U . . .
H15H H -0.221899 0.806513 -0.103544 0.027 Uiso 1 1 calc R U . . .
C154 C -0.22683(10) 0.74578(6) -0.03879(6) 0.0219(3) Uani 1 1 d . . . . .
H15I H -0.295871 0.753192 -0.035477 0.026 Uiso 1 1 calc R U . . .
H15J H -0.207010 0.708583 -0.025012 0.026 Uiso 1 1 calc R U . . .
C155 C -0.20396(10) 0.75262(6) 0.03317(5) 0.0229(3) Uani 1 1 d . . . . .
H15K H -0.181883 0.715960 0.052304 0.027 Uiso 1 1 calc R U . . .
H15L H -0.273671 0.759375 0.034505 0.027 Uiso 1 1 calc R U . . .
C156 C -0.15997(10) 0.78266(6) 0.05286(5) 0.0223(3) Uani 1 1 d . . . . .
H15M H -0.178980 0.819325 0.032539 0.027 Uiso 1 1 calc R U . . .
H15N H -0.181942 0.775360 0.085340 0.027 Uiso 1 1 calc R U . . .
C157 C -0.01321(10) 0.79682(5) 0.07216(5) 0.0205(2) Uani 1 1 d . . . . .
H15O H -0.037131 0.792371 0.103728 0.025 Uiso 1 1 calc R U . . .
H15P H -0.025708 0.833367 0.050333 0.025 Uiso 1 1 calc R U . . .
C158 C 0.09039(10) 0.77735(6) 0.07631(5) 0.0214(2) Uani 1 1 d . . . . .
H15Q H 0.123832 0.793920 0.091255 0.026 Uiso 1 1 calc R U . . .
H15R H 0.102540 0.740370 0.096474 0.026 Uiso 1 1 calc R U . . .
C159 C 0.22223(10) 0.76981(6) 0.03064(6) 0.0244(3) Uani 1 1 d . . . . .
H15S H 0.234134 0.732321 0.046319 0.029 Uiso 1 1 calc R U . . .
H15T H 0.257832 0.782148 0.048879 0.029 Uiso 1 1 calc R U . . .
C160 C 0.25456(10) 0.78844(6) -0.01967(6) 0.0248(3) Uani 1 1 d . . . . .
H16O H 0.241401 0.825911 -0.035592 0.030 Uiso 1 1 calc R U . . .
H16P H 0.323531 0.777320 -0.019703 0.030 Uiso 1 1 calc R U . . .
C161 C 0.19266(15) 0.63380(9) 0.04891(8) 0.0397(4) Uani 1 1 d . . . . .
H16Q H 0.233895 0.659185 0.031830 0.048 Uiso 1 1 calc R U . . .
H16R H 0.219897 0.602068 0.046511 0.048 Uiso 1 1 calc R U . . .
C162 C 0.19200(17) 0.62402(9) 0.10065(8) 0.0450(5) Uani 1 1 d . . . . .
H16S H 0.161638 0.654732 0.103435 0.067 Uiso 1 1 calc R U . . .
H16T H 0.257139 0.614594 0.113674 0.067 Uiso 1 1 calc R U . . .
H16U H 0.156797 0.596378 0.118427 0.067 Uiso 1 1 calc R U . . .
C163 C 0.04910(15) 0.61076(8) 0.03941(8) 0.0413(4) Uani 1 1 d . . . . .
H16V H 0.045937 0.593229 0.074465 0.050 Uiso 1 1 calc R U . . .
H16W H 0.080336 0.585970 0.027780 0.050 Uiso 1 1 calc R U . . .
C164 C -0.04736(16) 0.63277(9) 0.01727(9) 0.0479(5) Uani 1 1 d . . . . .
H16X H -0.043256 0.649860 -0.017394 0.072 Uiso 1 1 calc R U . . .
H16Y H -0.077405 0.657279 0.029007 0.072 Uiso 1 1 calc R U . . .
HB H -0.085115 0.605707 0.025570 0.072 Uiso 1 1 calc R U . . .
K2 K 0.35789(2) 0.57969(2) 0.32814(2) 0.02795(7) Uani 1 1 d . . . . .
O8A O 0.45754(15) 0.63860(9) 0.24925(8) 0.0263(5) Uani 0.567(3) 1 d . . P D 1
O8B O 0.47200(18) 0.60974(10) 0.24803(9) 0.0235(6) Uani 0.433(3) 1 d . . P D 2
O9 O 0.27427(8) 0.61860(5) 0.23686(4) 0.0249(2) Uani 1 1 d . . . . .
O10 O 0.19208(7) 0.54638(4) 0.31161(4) 0.0236(2) Uani 1 1 d . . . . .
O11 O 0.26926(8) 0.51255(4) 0.40298(4) 0.0246(2) Uani 1 1 d . . . . .
O12 O 0.45028(8) 0.53332(4) 0.41796(4) 0.0262(2) Uani 1 1 d . . . . .
O13 O 0.54856(8) 0.56058(5) 0.33420(5) 0.0356(3) Uani 1 1 d . . . . .
O14A O 0.3369(2) 0.67004(9) 0.34566(9) 0.0360(6) Uani 0.567(3) 1 d . . P D 1
O14B O 0.2938(2) 0.65948(10) 0.33917(10) 0.0244(6) Uani 0.433(3) 1 d . . P D 2
C165 C 0.4084(4) 0.6606(2) 0.2072(3) 0.0284(8) Uani 0.567(3) 1 d . . P D 1
H16A H 0.454602 0.667060 0.181693 0.034 Uiso 0.567(3) 1 calc R U P D 1
H16B H 0.374398 0.693999 0.203651 0.034 Uiso 0.567(3) 1 calc R U P D 1
C16E C 0.4069(11) 0.6517(6) 0.2078(5) 0.094(5) Uani 0.433(3) 1 d . . P D 2
H16C H 0.380483 0.678880 0.217436 0.112 Uiso 0.433(3) 1 calc R U P D 2
H16D H 0.443560 0.666610 0.178955 0.112 Uiso 0.433(3) 1 calc R U P D 2
C166 C 0.33632(13) 0.63259(7) 0.19816(6) 0.0313(3) Uani 1 1 d . . . . .
H16G H 0.362694 0.602531 0.192706 0.038 Uiso 0.433(3) 1 calc R U P D 2
H16H H 0.300761 0.658148 0.168834 0.038 Uiso 0.433(3) 1 calc R U P D 2
H16E H 0.299710 0.654789 0.168042 0.038 Uiso 0.567(3) 1 calc R U P D 1
H16F H 0.369471 0.601971 0.195357 0.038 Uiso 0.567(3) 1 calc R U P D 1
C167 C 0.20110(12) 0.59566(7) 0.22914(6) 0.0268(3) Uani 1 1 d . . . . .
H16I H 0.228758 0.564477 0.225837 0.032 Uiso 1 1 calc R U . . .
H16J H 0.164235 0.619190 0.199468 0.032 Uiso 1 1 calc R U . . .
C168 C 0.13794(10) 0.58302(6) 0.27058(5) 0.0248(3) Uani 1 1 d . . . . .
H16K H 0.113117 0.613810 0.275124 0.030 Uiso 1 1 calc R U . . .
H16L H 0.083741 0.569287 0.264878 0.030 Uiso 1 1 calc R U . . .
C169 C 0.13523(10) 0.52976(7) 0.35229(6) 0.0277(3) Uani 1 1 d . . . . .
H16M H 0.082248 0.515510 0.346166 0.033 Uiso 1 1 calc R U . . .
H16N H 0.108626 0.558564 0.359613 0.033 Uiso 1 1 calc R U . . .
C170 C 0.19745(11) 0.48987(7) 0.39341(6) 0.0295(3) Uani 1 1 d . . . . .
H17A H 0.159375 0.475762 0.421865 0.035 Uiso 1 1 calc R U . . .
H17B H 0.226498 0.461915 0.385349 0.035 Uiso 1 1 calc R U . . .
C171 C 0.33121(12) 0.47706(6) 0.44195(6) 0.0290(3) Uani 1 1 d . . . . .
H17C H 0.370969 0.452259 0.432688 0.035 Uiso 1 1 calc R U . . .
H17D H 0.294029 0.458416 0.469431 0.035 Uiso 1 1 calc R U . . .
C172 C 0.39253(12) 0.50606(7) 0.45513(6) 0.0288(3) Uani 1 1 d . . . . .
H17E H 0.351451 0.530238 0.464684 0.035 Uiso 1 1 calc R U . . .
H17F H 0.433789 0.482022 0.483048 0.035 Uiso 1 1 calc R U . . .
C173 C 0.53626(12) 0.50326(7) 0.41496(7) 0.0316(3) Uani 1 1 d . . . . .
H17G H 0.522483 0.477177 0.405378 0.038 Uiso 1 1 calc R U . . .
H17H H 0.570003 0.485854 0.446454 0.038 Uiso 1 1 calc R U . . .
C174 C 0.59673(11) 0.53628(8) 0.37929(8) 0.0362(4) Uani 1 1 d . . . . .
H17I H 0.611427 0.561990 0.389166 0.043 Uiso 1 1 calc R U . . .
H17J H 0.657043 0.515605 0.377366 0.043 Uiso 1 1 calc R U . . .
C175 C 0.60455(13) 0.58473(9) 0.29600(8) 0.0426(5) Uani 1 1 d . . . . .
H17K H 0.660486 0.560341 0.295698 0.051 Uiso 0.567(3) 1 calc R U P D 1
H17L H 0.627050 0.612742 0.299645 0.051 Uiso 0.567(3) 1 calc R U P D 1
H17M H 0.651465 0.599027 0.306791 0.051 Uiso 0.433(3) 1 calc R U P D 2
H17N H 0.639751 0.559257 0.286174 0.051 Uiso 0.433(3) 1 calc R U P D 2
C176 C 0.5443(3) 0.60647(17) 0.24730(14) 0.0388(9) Uani 0.567(3) 1 d . . P D 1
H17O H 0.581951 0.626301 0.220597 0.047 Uiso 0.567(3) 1 calc R U P D 1
H17P H 0.528930 0.578097 0.241659 0.047 Uiso 0.567(3) 1 calc R U P D 1
C17F C 0.5545(3) 0.6221(2) 0.25806(19) 0.0366(10) Uani 0.433(3) 1 d . . P D 2
H17Q H 0.594392 0.630514 0.229899 0.044 Uiso 0.433(3) 1 calc R U P D 2
H17R H 0.538762 0.652665 0.263980 0.044 Uiso 0.433(3) 1 calc R U P D 2
C177 C 0.4005(4) 0.70230(14) 0.34515(15) 0.0469(12) Uani 0.567(3) 1 d . . P D 1
H17S H 0.405419 0.701657 0.377041 0.056 Uiso 0.567(3) 1 calc R U P D 1
H17T H 0.376987 0.737565 0.322002 0.056 Uiso 0.567(3) 1 calc R U P D 1
C17G C 0.3350(3) 0.69016(15) 0.35471(14) 0.0273(8) Uani 0.433(3) 1 d . . P D 2
H17U H 0.329984 0.678145 0.389556 0.033 Uiso 0.433(3) 1 calc R U P D 2
H17V H 0.302472 0.725717 0.338877 0.033 Uiso 0.433(3) 1 calc R U P D 2
C178 C 0.4932(4) 0.68457(16) 0.33178(17) 0.0492(11) Uani 0.567(3) 1 d . . P D 1
H17W H 0.486684 0.682130 0.301669 0.074 Uiso 0.567(3) 1 calc R U P D 1
H17X H 0.519134 0.651167 0.356695 0.074 Uiso 0.567(3) 1 calc R U P D 1
H17Y H 0.535826 0.708509 0.328019 0.074 Uiso 0.567(3) 1 calc R U P D 1
C17H C 0.4401(4) 0.6863(2) 0.34145(16) 0.0292(8) Uani 0.433(3) 1 d . . P D 2
H17Z H 0.444225 0.703216 0.306786 0.044 Uiso 0.433(3) 1 calc R U P D 2
HC H 0.468805 0.650546 0.353065 0.044 Uiso 0.433(3) 1 calc R U P D 2
HD H 0.473696 0.702612 0.356115 0.044 Uiso 0.433(3) 1 calc R U P D 2
C179 C 0.2485(3) 0.68209(15) 0.36440(14) 0.0504(12) Uani 0.567(3) 1 d . . P D 1
H17 H 0.221182 0.718094 0.345324 0.061 Uiso 0.567(3) 1 calc R U P D 1
HE H 0.258581 0.676771 0.397636 0.061 Uiso 0.567(3) 1 calc R U P D 1
C17I C 0.1953(5) 0.6614(2) 0.34693(19) 0.0298(10) Uani 0.433(3) 1 d . . P D 2
H1 H 0.166362 0.650969 0.324964 0.036 Uiso 0.433(3) 1 calc R U P D 2
HF H 0.165993 0.696745 0.339247 0.036 Uiso 0.433(3) 1 calc R U P D 2
C180 C 0.1829(4) 0.6493(2) 0.36290(19) 0.0478(14) Uani 0.567(3) 1 d . . P D 1
H18A H 0.207436 0.613986 0.384199 0.072 Uiso 0.567(3) 1 calc R U P D 1
H18B H 0.176858 0.652849 0.330313 0.072 Uiso 0.567(3) 1 calc R U P D 1
H18C H 0.120692 0.659440 0.373176 0.072 Uiso 0.567(3) 1 calc R U P D 1
C18J C 0.1731(3) 0.62738(15) 0.39802(16) 0.0323(9) Uani 0.433(3) 1 d . . P D 2
H18D H 0.104489 0.629277 0.400856 0.048 Uiso 0.433(3) 1 calc R U P D 2
H18E H 0.198089 0.638753 0.419861 0.048 Uiso 0.433(3) 1 calc R U P D 2
H18F H 0.202601 0.592319 0.406083 0.048 Uiso 0.433(3) 1 calc R U P D 2
K3 K 0.62760(2) 0.93233(2) 0.17345(2) 0.01647(5) Uani 1 1 d . . . . .
O15 O 0.72793(7) 0.98764(4) 0.09440(4) 0.02021(19) Uani 1 1 d . . . . .
O16 O 0.53261(7) 0.99267(4) 0.08852(4) 0.0243(2) Uani 1 1 d . . . . .
O17 O 0.43210(7) 0.93688(4) 0.16722(4) 0.0227(2) Uani 1 1 d . . . . .
O18 O 0.52473(8) 0.89831(5) 0.25664(4) 0.0257(2) Uani 1 1 d . . . . .
O19 O 0.72327(7) 0.88630(4) 0.26231(4) 0.02061(19) Uani 1 1 d . . . . .
O20 O 0.80958(7) 0.95379(4) 0.18404(4) 0.01970(18) Uani 1 1 d . . . . .
O21 O 0.61705(9) 0.84457(5) 0.16160(5) 0.0297(2) Uani 1 1 d . . . . .
C181 C 0.67157(11) 1.02345(5) 0.05353(5) 0.0230(3) Uani 1 1 d . . . . .
H18J H 0.709659 1.032160 0.024752 0.028 Uiso 1 1 calc R U . . .
H18K H 0.648050 1.054842 0.057264 0.028 Uiso 1 1 calc R U . . .
C182 C 0.59022(11) 1.00003(6) 0.04872(5) 0.0242(3) Uani 1 1 d . . . . .
H18L H 0.553044 1.022547 0.018863 0.029 Uiso 1 1 calc R U . . .
H18M H 0.613776 0.967167 0.047747 0.029 Uiso 1 1 calc R U . . .
C183 C 0.44358(11) 0.97994(6) 0.08361(6) 0.0267(3) Uani 1 1 d . . . . .
H18N H 0.452714 0.946656 0.082463 0.032 Uiso 1 1 calc R U . . .
H18O H 0.410097 1.005706 0.053740 0.032 Uiso 1 1 calc R U . . .
C184 C 0.38685(10) 0.97798(6) 0.12548(7) 0.0276(3) Uani 1 1 d . . . . .
H18P H 0.382928 1.010199 0.128383 0.033 Uiso 1 1 calc R U . . .
H18Q H 0.321850 0.972991 0.121330 0.033 Uiso 1 1 calc R U . . .
C185 C 0.38176(10) 0.93243(7) 0.20876(7) 0.0293(3) Uani 1 1 d . . . . .
H18R H 0.316558 0.927059 0.205624 0.035 Uiso 1 1 calc R U . . .
H18S H 0.378193 0.963790 0.213175 0.035 Uiso 1 1 calc R U . . .
C186 C 0.43345(12) 0.88824(8) 0.25045(6) 0.0316(4) Uani 1 1 d . . . . .
H18T H 0.397228 0.882411 0.279530 0.038 Uiso 1 1 calc R U . . .
H18U H 0.440199 0.857365 0.244990 0.038 Uiso 1 1 calc R U . . .
C187 C 0.58025(13) 0.85630(7) 0.29356(6) 0.0316(3) Uani 1 1 d . . . . .
H18V H 0.598242 0.828429 0.283836 0.038 Uiso 1 1 calc R U . . .
H18W H 0.543476 0.843821 0.322722 0.038 Uiso 1 1 calc R U . . .
C188 C 0.66735(13) 0.87288(8) 0.30323(5) 0.0310(3) Uani 1 1 d . . . . .
H18X H 0.649237 0.902326 0.310733 0.037 Uiso 1 1 calc R U . . .
H18Y H 0.704096 0.845045 0.330907 0.037 Uiso 1 1 calc R U . . .
C189 C 0.80185(11) 0.90748(6) 0.26760(5) 0.0237(3) Uani 1 1 d . . . . .
H18Z H 0.839054 0.883907 0.297145 0.028 Uiso 1 1 calc R U . . .
HG H 0.779206 0.939765 0.269861 0.028 Uiso 1 1 calc R U . . .
C190 C 0.86254(10) 0.91668(6) 0.22547(5) 0.0225(3) Uani 1 1 d . . . . .
H19J H 0.920164 0.928779 0.229852 0.027 Uiso 1 1 calc R U . . .
H19K H 0.882100 0.884815 0.222032 0.027 Uiso 1 1 calc R U . . .
C191 C 0.86641(9) 0.96559(6) 0.14321(5) 0.0222(3) Uani 1 1 d . . . . .
H19L H 0.886456 0.935074 0.137547 0.027 Uiso 1 1 calc R U . . .
H19M H 0.923724 0.977485 0.148300 0.027 Uiso 1 1 calc R U . . .
C192 C 0.80833(10) 1.00643(6) 0.10107(5) 0.0223(3) Uani 1 1 d . . . . .
H19N H 0.788132 1.036888 0.106814 0.027 Uiso 1 1 calc R U . . .
H19O H 0.846385 1.015936 0.072255 0.027 Uiso 1 1 calc R U . . .
C193 C 0.69650(14) 0.82139(7) 0.14569(7) 0.0335(4) Uani 1 1 d . . . . .
H19P H 0.683091 0.825123 0.113265 0.040 Uiso 1 1 calc R U . . .
H19Q H 0.711342 0.784829 0.167240 0.040 Uiso 1 1 calc R U . . .
C194 C 0.77984(14) 0.84745(8) 0.14544(8) 0.0390(4) Uani 1 1 d . . . . .
H19R H 0.787332 0.847376 0.176625 0.058 Uiso 1 1 calc R U . . .
H19S H 0.768032 0.882460 0.120870 0.058 Uiso 1 1 calc R U . . .
H19T H 0.837674 0.829260 0.138667 0.058 Uiso 1 1 calc R U . . .
C195 C 0.53205(13) 0.82523(7) 0.16050(7) 0.0314(3) Uani 1 1 d . . . . .
H19U H 0.528226 0.821706 0.130444 0.038 Uiso 1 1 calc R U . . .
H19V H 0.476767 0.850094 0.160587 0.038 Uiso 1 1 calc R U . . .
C196 C 0.52662(16) 0.77512(8) 0.20149(9) 0.0450(5) Uani 1 1 d . . . . .
H19W H 0.465475 0.765231 0.199830 0.067 Uiso 1 1 calc R U . . .
H19X H 0.533102 0.777852 0.231461 0.067 Uiso 1 1 calc R U . . .
H19Y H 0.577718 0.749494 0.199982 0.067 Uiso 1 1 calc R U . . .
K4A K 0.01692(2) 0.70951(2) 0.54955(2) 0.01880(9) Uani 0.9486(16) 1 d . . P E 1
K4B K -0.0088(6) 0.7379(4) 0.5303(3) 0.035(2) Uiso 0.0514(16) 1 d . . P E 2
O22 O 0.19433(7) 0.73383(4) 0.52002(4) 0.0235(2) Uani 1 1 d . . . . .
O23 O 0.06169(8) 0.73740(4) 0.45360(4) 0.0245(2) Uani 1 1 d . . . . .
O24 O -0.11589(8) 0.71218(4) 0.48274(4) 0.02201(19) Uani 1 1 d . . . . .
O25 O -0.17565(7) 0.71830(4) 0.56571(4) 0.0230(2) Uani 1 1 d . . . . .
O26 O -0.04092(8) 0.70025(5) 0.63657(4) 0.0258(2) Uani 1 1 d . . . . .
O27 O 0.13586(7) 0.73091(4) 0.60625(4) 0.02225(19) Uani 1 1 d . . . . .
C197 C 0.20689(11) 0.75621(6) 0.47011(6) 0.0284(3) Uani 1 1 d . . . . .
H19D H 0.275160 0.753894 0.463614 0.034 Uiso 1 1 calc R U . . .
H19E H 0.177744 0.792417 0.456086 0.034 Uiso 1 1 calc R U . . .
C198 C 0.16107(12) 0.72859(6) 0.44856(6) 0.0281(3) Uani 1 1 d . . . . .
H19F H 0.175409 0.740780 0.414441 0.034 Uiso 1 1 calc R U . E 2
H19G H 0.185823 0.691860 0.464804 0.034 Uiso 1 1 calc R U . E 2
C199 C 0.01228(13) 0.71322(6) 0.43283(5) 0.0259(3) Uani 1 1 d . . . . .
H19H H 0.027909 0.675976 0.450919 0.031 Uiso 1 1 calc R U . E 2
H19I H 0.030838 0.722454 0.399546 0.031 Uiso 1 1 calc R U . E 2
C200 C -0.09117(13) 0.73037(6) 0.43414(5) 0.0275(3) Uani 1 1 d . . . . .
H20D H -0.106039 0.767809 0.418305 0.033 Uiso 1 1 calc R U . E 2
H20E H -0.127428 0.716804 0.417278 0.033 Uiso 1 1 calc R U . E 2
C201 C -0.21255(11) 0.72917(6) 0.48813(6) 0.0258(3) Uani 1 1 d . . . . .
H20F H -0.253775 0.720698 0.468824 0.031 Uiso 1 1 calc R U . E 2
H20G H -0.224090 0.766384 0.476956 0.031 Uiso 1 1 calc R U . E 2
C202 C -0.23480(10) 0.70387(6) 0.53950(6) 0.0253(3) Uani 1 1 d . . . . .
H20H H -0.302199 0.714533 0.543918 0.030 Uiso 1 1 calc R U . E 2
H20I H -0.222770 0.666634 0.550863 0.030 Uiso 1 1 calc R U . E 2
C203 C -0.19759(11) 0.69850(8) 0.61459(6) 0.0319(3) Uani 1 1 d . . . . .
H20J H -0.183974 0.661034 0.629071 0.038 Uiso 1 1 calc R U . . .
H20K H -0.265560 0.709171 0.617900 0.038 Uiso 1 1 calc R U . . .
C204 C -0.13839(12) 0.71820(9) 0.63933(7) 0.0360(4) Uani 1 1 d . . . . .
H20L H -0.150542 0.755690 0.624056 0.043 Uiso 1 1 calc R U . . .
H20M H -0.155354 0.706525 0.673085 0.043 Uiso 1 1 calc R U . . .
C205 C 0.01726(12) 0.71411(8) 0.66340(7) 0.0339(4) Uani 1 1 d . . . . .
H20N H 0.005424 0.696361 0.697705 0.041 Uiso 1 1 calc R U . . .
H20O H 0.001929 0.751033 0.653781 0.041 Uiso 1 1 calc R U . . .
C206 C 0.11926(11) 0.70005(7) 0.65475(6) 0.0269(3) Uani 1 1 d . . . . .
H20P H 0.160605 0.705763 0.676055 0.032 Uiso 1 1 calc R U . E 1
H20Q H 0.133349 0.663826 0.661257 0.032 Uiso 1 1 calc R U . E 1
C207 C 0.23411(10) 0.72477(6) 0.59658(6) 0.0253(3) Uani 1 1 d . . . . .
H20R H 0.259527 0.688475 0.606415 0.030 Uiso 1 1 calc R U . . .
H20S H 0.269533 0.737265 0.614748 0.030 Uiso 1 1 calc R U . . .
C208 C 0.24552(10) 0.75406(6) 0.54446(6) 0.0261(3) Uani 1 1 d . . . . .
H20T H 0.220154 0.790392 0.534465 0.031 Uiso 1 1 calc R U . . .
H20U H 0.313263 0.750719 0.536981 0.031 Uiso 1 1 calc R U . . .
O28 O -0.11069(10) 0.88968(5) 0.45427(5) 0.0326(3) Uani 1 1 d . . . . .
C209 C -0.05172(15) 0.84380(7) 0.48071(8) 0.0388(4) Uani 1 1 d . . . . .
H20V H -0.016157 0.831222 0.459087 0.047 Uiso 1 1 calc R U . E 2
H20W H -0.089957 0.818135 0.501064 0.047 Uiso 1 1 calc R U . E 2
C210 C 0.01583(17) 0.85247(10) 0.51112(10) 0.0545(6) Uani 1 1 d . . . . .
H21D H 0.054922 0.820173 0.531510 0.082 Uiso 1 1 calc R U . E 2
H21E H -0.019974 0.866863 0.531009 0.082 Uiso 1 1 calc R U . E 2
H21F H 0.056545 0.876014 0.490662 0.082 Uiso 1 1 calc R U . E 2
C211 C -0.17813(14) 0.88540(9) 0.42458(9) 0.0432(5) Uani 1 1 d . . . . .
H21G H -0.209502 0.855852 0.443033 0.052 Uiso 1 1 calc R U . . .
H21H H -0.146149 0.880298 0.397902 0.052 Uiso 1 1 calc R U . . .
C212 C -0.25053(17) 0.93305(9) 0.40546(9) 0.0556(7) Uani 1 1 d . . . . .
H21I H -0.291469 0.932576 0.381217 0.083 Uiso 1 1 calc R U . . .
H21J H -0.218359 0.962546 0.391241 0.083 Uiso 1 1 calc R U . . .
H21K H -0.288885 0.935050 0.431485 0.083 Uiso 1 1 calc R U . . .
O29 O 0.02610(11) 0.73793(5) 0.75827(5) 0.0351(3) Uani 1 1 d . . . . .
C213 C 0.10543(16) 0.76175(8) 0.74023(8) 0.0392(4) Uani 1 1 d . . . . .
H21L H 0.101064 0.792078 0.746440 0.047 Uiso 1 1 calc R U . . .
H21M H 0.106547 0.772853 0.705375 0.047 Uiso 1 1 calc R U . . .
C214 C 0.19472(19) 0.72576(11) 0.76345(9) 0.0558(6) Uani 1 1 d . . . . .
H21N H 0.193920 0.715280 0.797887 0.084 Uiso 1 1 calc R U . . .
H21O H 0.249396 0.742603 0.750585 0.084 Uiso 1 1 calc R U . . .
H21P H 0.199125 0.695905 0.757036 0.084 Uiso 1 1 calc R U . . .
C215 C -0.06083(16) 0.77158(7) 0.74181(7) 0.0366(4) Uani 1 1 d . . . . .
H21Q H -0.064423 0.787790 0.706582 0.044 Uiso 1 1 calc R U . . .
H21R H -0.064801 0.798518 0.752875 0.044 Uiso 1 1 calc R U . . .
C216 C -0.14109(18) 0.74319(10) 0.76024(9) 0.0477(5) Uani 1 1 d . . . . .
H21S H -0.135127 0.725507 0.795042 0.072 Uiso 1 1 calc R U . . .
H21T H -0.139948 0.718462 0.747068 0.072 Uiso 1 1 calc R U . . .
H21U H -0.200955 0.766939 0.750715 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C4 1.8160(12) . ?
Si1 C1 1.8188(12) . ?
Si1 Si4 2.3269(5) . ?
Si2 C1 1.8409(12) . ?
Si2 C17 1.8830(13) . ?
Si2 C18 1.8861(15) . ?
Si2 C19 1.8891(14) . ?
Si3 C4 1.8344(12) . ?
Si3 C20 1.8752(15) . ?
Si3 C22 1.8815(14) . ?
Si3 C21 1.8839(13) . ?
Si4 N2 1.8761(13) . ?
Si4 N1 1.8778(13) . ?
Si4 C23 2.3391(14) . ?
N1 C23 1.3370(17) . ?
N1 C30B 1.48(2) . ?
N1 C30A 1.483(3) . ?
N2 C23 1.3393(18) . ?
N2 C34 1.4721(19) . ?
C1 C2 1.4301(16) . ?
C2 C3 1.4251(16) . ?
C2 C5 1.4865(16) . ?
C3 C4 1.4242(16) . ?
C3 C11 1.4913(16) . ?
C5 C6 1.4009(17) . ?
C5 C10 1.4058(17) . ?
C6 C7 1.3931(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3931(18) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3994(17) . ?
C11 C16 1.4000(18) . ?
C12 C13 1.3899(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3966(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H2 0.9800 . ?
C17 H 0.9800 . ?
C17 HA 0.9800 . ?
C18 K4A 3.4387(15) . ?
C18 H18G 0.9800 . ?
C18 H18H 0.9800 . ?
C18 H18I 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.4892(19) . ?
C24 C29 1.389(2) . ?
C24 C25 1.391(2) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30A C31A 1.517(3) . ?
C30A C33A 1.529(4) . ?
C30A C32A 1.532(4) . ?
C30B C32B 1.39(2) . ?
C30B C31B 1.55(2) . ?
C30B C33B 1.58(2) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 C36 1.507(3) . ?
C34 C37 1.518(2) . ?
C34 C35 1.526(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Si5 C41 1.8120(12) . ?
Si5 C38 1.8169(12) . ?
Si5 Si8 2.3339(5) . ?
Si6 C38 1.8426(12) . ?
Si6 C54 1.8832(14) . ?
Si6 C55 1.8866(13) . ?
Si6 C56 1.8883(13) . ?
Si7 C41 1.8368(12) . ?
Si7 C57 1.8728(15) . ?
Si7 C59 1.8831(14) . ?
Si7 C58 1.8860(15) . ?
Si8 N4 1.8697(12) . ?
Si8 N3 1.8773(12) . ?
Si8 C60 2.3382(13) . ?
N3 C60 1.3413(17) . ?
N3 C67 1.4678(19) . ?
N4 C60 1.3412(18) . ?
N4 C71 1.4770(19) . ?
C38 C39 1.4330(16) . ?
C39 C40 1.4198(16) . ?
C39 C42 1.4928(16) . ?
C40 C41 1.4326(16) . ?
C40 C48 1.4940(16) . ?
C42 C43 1.3965(17) . ?
C42 C47 1.4009(17) . ?
C43 C44 1.3941(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.3921(18) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.3970(19) . ?
C48 C53 1.3989(18) . ?
C49 C50 1.398(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(2) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.4894(18) . ?
C61 C62 1.393(2) . ?
C61 C66 1.397(2) . ?
C62 C63 1.391(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C69 1.524(2) . ?
C67 C68 1.527(2) . ?
C67 C70 1.534(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C74 1.527(2) . ?
C71 C73 1.528(2) . ?
C71 C72 1.529(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
Si9 C78 1.8179(12) . ?
Si9 C75 1.8245(12) . ?
Si9 Si12 2.3562(5) . ?
Si10 C75 1.8420(12) . ?
Si10 C91 1.8821(13) . ?
Si10 C92 1.8839(14) . ?
Si10 C93 1.8905(13) . ?
Si11 C78 1.8375(12) . ?
Si11 C94 1.8687(17) . ?
Si11 C96 1.8762(16) . ?
Si11 C95 1.8792(17) . ?
Si12 N5 1.8771(11) . ?
Si12 N6 1.8780(12) . ?
Si12 C97 2.3538(13) . ?
N5 C97 1.3390(18) . ?
N5 C104 1.4717(19) . ?
N6 C97 1.3363(17) . ?
N6 C108 1.474(2) . ?
C75 C76 1.4317(16) . ?
C76 C77 1.4214(16) . ?
C76 C79 1.4881(16) . ?
C77 C78 1.4273(17) . ?
C77 C85 1.4947(16) . ?
C79 C80 1.3954(17) . ?
C79 C84 1.4024(17) . ?
C80 C81 1.3907(18) . ?
C80 H80 0.9500 . ?
C81 C82 1.386(2) . ?
C81 H81 0.9500 . ?
C82 C83 1.385(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.3890(19) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.3931(18) . ?
C85 C86 1.3968(18) . ?
C86 C87 1.393(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.384(2) . ?
C87 H87 0.9500 . ?
C88 C89 1.385(2) . ?
C88 K3 3.4990(15) 1_545 ?
C88 H88 0.9500 . ?
C89 C90 1.3941(19) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.4906(18) . ?
C98 C103 1.3901(19) . ?
C98 C99 1.3908(19) . ?
C99 C100 1.396(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.376(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.382(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.392(2) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 C106 1.489(3) . ?
C104 C105 1.516(3) . ?
C104 C107 1.533(3) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 C110 1.513(3) . ?
C108 C109 1.521(3) . ?
C108 C111 1.526(3) . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
Si13 C112 1.8134(12) . ?
Si13 C115 1.8154(11) . ?
Si13 Si16 2.3384(5) . ?
Si14 C112 1.8461(11) . ?
Si14 C128 1.8801(13) . ?
Si14 C129 1.8884(14) . ?
Si14 C130 1.8898(14) . ?
Si15 C115 1.8340(12) . ?
Si15 C131 1.8764(14) . ?
Si15 C132 1.8849(13) . ?
Si15 C133 1.8874(14) . ?
Si16 N7 1.8756(12) . ?
Si16 N8 1.8809(13) . ?
Si16 C134 2.3450(13) . ?
N7 C134 1.3395(17) . ?
N7 C141 1.4718(18) . ?
N8 C134 1.3423(17) . ?
N8 C145 1.4707(18) . ?
C112 C113 1.4307(16) . ?
C113 C114 1.4263(16) . ?
C113 C116 1.4860(16) . ?
C114 C115 1.4268(16) . ?
C114 C122 1.4910(16) . ?
C116 C117 1.3990(17) . ?
C116 C121 1.4037(17) . ?
C117 C118 1.3919(18) . ?
C117 H117 0.9500 . ?
C118 C119 1.390(2) . ?
C118 H118 0.9500 . ?
C119 C120 1.394(2) . ?
C119 H119 0.9500 . ?
C120 C121 1.3904(19) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C122 C127 1.3981(18) . ?
C122 C123 1.4035(17) . ?
C123 C124 1.3921(18) . ?
C123 H123 0.9500 . ?
C124 C125 1.388(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.393(2) . ?
C125 H125 0.9500 . ?
C126 C127 1.3935(19) . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C134 C135 1.4891(18) . ?
C135 C140 1.3942(19) . ?
C135 C136 1.400(2) . ?
C136 C137 1.393(2) . ?
C136 H136 0.9500 . ?
C137 C138 1.390(2) . ?
C137 H137 0.9500 . ?
C138 C139 1.394(3) . ?
C138 H138 0.9500 . ?
C139 C140 1.393(2) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C142 1.530(2) . ?
C141 C144 1.531(2) . ?
C141 C143 1.531(2) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C145 C147 1.527(3) . ?
C145 C146 1.528(2) . ?
C145 C148 1.530(2) . ?
C146 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C148 H14P 0.9800 . ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?
K1A O1 2.7689(16) . ?
K1A O2 2.7952(15) . ?
K1A O4 2.8029(14) . ?
K1A O3 2.8153(19) . ?
K1A O5 2.8189(18) . ?
K1A O6 2.844(2) . ?
K1A O7 2.880(3) . ?
K1B O6 2.735(3) . ?
K1B O2 2.752(3) . ?
K1B O1 2.761(4) . ?
K1B O5 2.781(3) . ?
K1B O4 2.789(3) . ?
K1B O3 2.863(3) . ?
K1B O7 3.299(15) . ?
O1 C160 1.4202(18) . ?
O1 C149 1.4282(19) . ?
O2 C151 1.418(2) . ?
O2 C150 1.423(2) . ?
O3 C152 1.4212(19) . ?
O3 C153 1.4304(18) . ?
O4 C155 1.4184(18) . ?
O4 C154 1.4331(18) . ?
O5 C156 1.4235(17) . ?
O5 C157 1.4254(17) . ?
O6 C159 1.4233(17) . ?
O6 C158 1.4249(17) . ?
O7 C161 1.425(3) . ?
O7 C163 1.426(2) . ?
C149 C150 1.500(2) . ?
C149 H14S 0.9900 . ?
C149 H14T 0.9900 . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.504(3) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C152 H15E 0.9900 . ?
C152 H15F 0.9900 . ?
C153 C154 1.495(2) . ?
C153 H15G 0.9900 . ?
C153 H15H 0.9900 . ?
C154 H15I 0.9900 . ?
C154 H15J 0.9900 . ?
C155 C156 1.501(2) . ?
C155 H15K 0.9900 . ?
C155 H15L 0.9900 . ?
C156 H15M 0.9900 . ?
C156 H15N 0.9900 . ?
C157 C158 1.492(2) . ?
C157 H15O 0.9900 . ?
C157 H15P 0.9900 . ?
C158 H15Q 0.9900 . ?
C158 H15R 0.9900 . ?
C159 C160 1.504(2) . ?
C159 H15S 0.9900 . ?
C159 H15T 0.9900 . ?
C160 H16O 0.9900 . ?
C160 H16P 0.9900 . ?
C161 C162 1.509(3) . ?
C161 H16Q 0.9900 . ?
C161 H16R 0.9900 . ?
C162 H16S 0.9800 . ?
C162 H16T 0.9800 . ?
C162 H16U 0.9800 . ?
C163 C164 1.484(3) . ?
C163 H16V 0.9900 . ?
C163 H16W 0.9900 . ?
C164 H16X 0.9800 . ?
C164 H16Y 0.9800 . ?
C164 HB 0.9800 . ?
K2 O14B 2.552(3) . ?
K2 O13 2.6971(12) . ?
K2 O11 2.7652(11) . ?
K2 O9 2.7975(12) . ?
K2 O12 2.7995(12) . ?
K2 O8B 2.823(2) . ?
K2 O8A 2.830(2) . ?
K2 O10 2.8658(11) . ?
K2 O14A 2.923(2) . ?
K2 C17I 3.301(7) . ?
K2 C180 3.427(5) . ?
K2 C173 3.5099(17) . ?
O8A C165 1.348(8) . ?
O8A C176 1.454(5) . ?
O8B C17F 1.380(6) . ?
O8B C16E 1.534(16) . ?
O9 C167 1.421(2) . ?
O9 C166 1.4248(19) . ?
O10 C168 1.4200(18) . ?
O10 C169 1.4258(19) . ?
O11 C170 1.4246(19) . ?
O11 C171 1.4291(19) . ?
O12 C173 1.422(2) . ?
O12 C172 1.424(2) . ?
O13 C175 1.400(2) . ?
O13 C174 1.416(2) . ?
O14A C177 1.423(5) . ?
O14A C179 1.432(5) . ?
O14B C17G 1.411(5) . ?
O14B C17I 1.422(7) . ?
C165 C166 1.533(6) . ?
C165 H16A 0.9900 . ?
C165 H16B 0.9900 . ?
C16E C166 1.341(13) . ?
C16E H16C 0.9900 . ?
C16E H16D 0.9900 . ?
C166 H16G 0.9900 . ?
C166 H16H 0.9900 . ?
C166 H16E 0.9900 . ?
C166 H16F 0.9900 . ?
C167 C168 1.496(2) . ?
C167 H16I 0.9900 . ?
C167 H16J 0.9900 . ?
C168 H16K 0.9900 . ?
C168 H16L 0.9900 . ?
C169 C170 1.506(2) . ?
C169 H16M 0.9900 . ?
C169 H16N 0.9900 . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 C172 1.505(2) . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C172 H17E 0.9900 . ?
C172 H17F 0.9900 . ?
C173 C174 1.490(3) . ?
C173 H17G 0.9900 . ?
C173 H17H 0.9900 . ?
C174 H17I 0.9900 . ?
C174 H17J 0.9900 . ?
C175 C17F 1.346(5) . ?
C175 C176 1.592(5) . ?
C175 H17K 0.9900 . ?
C175 H17L 0.9900 . ?
C175 H17M 0.9900 . ?
C175 H17N 0.9900 . ?
C176 H17O 0.9900 . ?
C176 H17P 0.9900 . ?
C17F H17Q 0.9900 . ?
C17F H17R 0.9900 . ?
C177 C178 1.460(7) . ?
C177 H17S 0.9900 . ?
C177 H17T 0.9900 . ?
C17G C17H 1.547(6) . ?
C17G H17U 0.9900 . ?
C17G H17V 0.9900 . ?
C178 H17W 0.9800 . ?
C178 H17X 0.9800 . ?
C178 H17Y 0.9800 . ?
C17H H17Z 0.9800 . ?
C17H HC 0.9800 . ?
C17H HD 0.9800 . ?
C179 C180 1.477(8) . ?
C179 H17 0.9900 . ?
C179 HE 0.9900 . ?
C17I C18J 1.529(6) . ?
C17I H1 0.9900 . ?
C17I HF 0.9900 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C18J H18D 0.9800 . ?
C18J H18E 0.9800 . ?
C18J H18F 0.9800 . ?
K3 O16 2.7286(11) . ?
K3 O17 2.7962(11) . ?
K3 O19 2.7961(11) . ?
K3 O18 2.8054(11) . ?
K3 O15 2.8059(10) . ?
K3 O21 2.8099(12) . ?
K3 O20 2.8514(10) . ?
K3 C194 3.4335(19) . ?
K3 C182 3.5354(15) . ?
O15 C192 1.4198(17) . ?
O15 C181 1.4251(17) . ?
O16 C182 1.421(2) . ?
O16 C183 1.4222(18) . ?
O17 C185 1.424(2) . ?
O17 C184 1.427(2) . ?
O18 C187 1.420(2) . ?
O18 C186 1.4285(19) . ?
O19 C188 1.4213(18) . ?
O19 C189 1.4252(17) . ?
O20 C190 1.4241(17) . ?
O20 C191 1.4280(17) . ?
O21 C193 1.417(2) . ?
O21 C195 1.439(2) . ?
C181 C182 1.497(2) . ?
C181 H18J 0.9900 . ?
C181 H18K 0.9900 . ?
C182 H18L 0.9900 . ?
C182 H18M 0.9900 . ?
C183 C184 1.496(3) . ?
C183 H18N 0.9900 . ?
C183 H18O 0.9900 . ?
C184 H18P 0.9900 . ?
C184 H18Q 0.9900 . ?
C185 C186 1.497(3) . ?
C185 H18R 0.9900 . ?
C185 H18S 0.9900 . ?
C186 H18T 0.9900 . ?
C186 H18U 0.9900 . ?
C187 C188 1.502(2) . ?
C187 H18V 0.9900 . ?
C187 H18W 0.9900 . ?
C188 H18X 0.9900 . ?
C188 H18Y 0.9900 . ?
C189 C190 1.497(2) . ?
C189 H18Z 0.9900 . ?
C189 HG 0.9900 . ?
C190 H19J 0.9900 . ?
C190 H19K 0.9900 . ?
C191 C192 1.504(2) . ?
C191 H19L 0.9900 . ?
C191 H19M 0.9900 . ?
C192 H19N 0.9900 . ?
C192 H19O 0.9900 . ?
C193 C194 1.526(3) . ?
C193 H19P 0.9900 . ?
C193 H19Q 0.9900 . ?
C194 H19R 0.9800 . ?
C194 H19S 0.9800 . ?
C194 H19T 0.9800 . ?
C195 C196 1.498(3) . ?
C195 H19U 0.9900 . ?
C195 H19V 0.9900 . ?
C196 H19W 0.9800 . ?
C196 H19X 0.9800 . ?
C196 H19Y 0.9800 . ?
K4A O26 2.7157(12) . ?
K4A O22 2.7772(11) . ?
K4A O25 2.7797(11) . ?
K4A O23 2.8167(12) . ?
K4A O27 2.8253(11) . ?
K4A O24 2.8409(11) . ?
K4A C206 3.5213(16) . ?
K4B O23 2.563(9) . ?
K4B O24 2.582(9) . ?
K4B O25 2.646(9) . ?
K4B C209 2.810(10) . ?
K4B O22 2.908(9) . ?
K4B O26 3.048(9) . ?
K4B O27 3.122(9) . ?
K4B C210 3.267(9) . ?
K4B C201 3.342(9) . ?
K4B C200 3.367(9) . ?
K4B C199 3.406(9) . ?
K4B C202 3.520(9) . ?
O22 C197 1.422(2) . ?
O22 C208 1.4352(19) . ?
O23 C198 1.422(2) . ?
O23 C199 1.427(2) . ?
O24 C200 1.4243(19) . ?
O24 C201 1.4246(19) . ?
O25 C203 1.421(2) . ?
O25 C202 1.4289(18) . ?
O26 C205 1.423(2) . ?
O26 C204 1.425(2) . ?
O27 C206 1.426(2) . ?
O27 C207 1.4289(18) . ?
C197 C198 1.496(3) . ?
C197 H19D 0.9900 . ?
C197 H19E 0.9900 . ?
C198 H19F 0.9900 . ?
C198 H19G 0.9900 . ?
C199 C200 1.492(3) . ?
C199 H19H 0.9900 . ?
C199 H19I 0.9900 . ?
C200 H20D 0.9900 . ?
C200 H20E 0.9900 . ?
C201 C202 1.495(2) . ?
C201 H20F 0.9900 . ?
C201 H20G 0.9900 . ?
C202 H20H 0.9900 . ?
C202 H20I 0.9900 . ?
C203 C204 1.502(3) . ?
C203 H20J 0.9900 . ?
C203 H20K 0.9900 . ?
C204 H20L 0.9900 . ?
C204 H20M 0.9900 . ?
C205 C206 1.501(2) . ?
C205 H20N 0.9900 . ?
C205 H20O 0.9900 . ?
C206 H20P 0.9900 . ?
C206 H20Q 0.9900 . ?
C207 C208 1.494(2) . ?
C207 H20R 0.9900 . ?
C207 H20S 0.9900 . ?
C208 H20T 0.9900 . ?
C208 H20U 0.9900 . ?
O28 C209 1.397(2) . ?
O28 C211 1.420(2) . ?
C209 C210 1.504(3) . ?
C209 H20V 0.9900 . ?
C209 H20W 0.9900 . ?
C210 H21D 0.9800 . ?
C210 H21E 0.9800 . ?
C210 H21F 0.9800 . ?
C211 C212 1.505(3) . ?
C211 H21G 0.9900 . ?
C211 H21H 0.9900 . ?
C212 H21I 0.9800 . ?
C212 H21J 0.9800 . ?
C212 H21K 0.9800 . ?
O29 C213 1.410(3) . ?
O29 C215 1.417(3) . ?
C213 C214 1.502(3) . ?
C213 H21L 0.9900 . ?
C213 H21M 0.9900 . ?
C214 H21N 0.9800 . ?
C214 H21O 0.9800 . ?
C214 H21P 0.9800 . ?
C215 C216 1.491(3) . ?
C215 H21Q 0.9900 . ?
C215 H21R 0.9900 . ?
C216 H21S 0.9800 . ?
C216 H21T 0.9800 . ?
C216 H21U 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Si1 C1 96.73(5) . . ?
C4 Si1 Si4 142.51(4) . . ?
C1 Si1 Si4 120.77(4) . . ?
C1 Si2 C17 112.57(6) . . ?
C1 Si2 C18 111.31(6) . . ?
C17 Si2 C18 105.15(7) . . ?
C1 Si2 C19 116.28(6) . . ?
C17 Si2 C19 103.59(6) . . ?
C18 Si2 C19 107.07(7) . . ?
C4 Si3 C20 109.94(6) . . ?
C4 Si3 C22 113.84(6) . . ?
C20 Si3 C22 105.42(8) . . ?
C4 Si3 C21 114.75(6) . . ?
C20 Si3 C21 106.86(8) . . ?
C22 Si3 C21 105.37(7) . . ?
N2 Si4 N1 68.98(5) . . ?
N2 Si4 Si1 110.69(4) . . ?
N1 Si4 Si1 108.71(4) . . ?
N2 Si4 C23 34.91(5) . . ?
N1 Si4 C23 34.84(5) . . ?
Si1 Si4 C23 119.66(4) . . ?
C23 N1 C30B 132.3(8) . . ?
C23 N1 C30A 131.09(15) . . ?
C23 N1 Si4 91.80(9) . . ?
C30B N1 Si4 126.3(7) . . ?
C30A N1 Si4 134.18(14) . . ?
C23 N2 C34 130.00(12) . . ?
C23 N2 Si4 91.80(9) . . ?
C34 N2 Si4 135.23(10) . . ?
C2 C1 Si1 104.82(8) . . ?
C2 C1 Si2 128.51(9) . . ?
Si1 C1 Si2 126.60(7) . . ?
C3 C2 C1 116.43(10) . . ?
C3 C2 C5 119.08(10) . . ?
C1 C2 C5 124.43(10) . . ?
C4 C3 C2 117.36(10) . . ?
C4 C3 C11 121.67(10) . . ?
C2 C3 C11 120.85(10) . . ?
C3 C4 Si1 104.64(8) . . ?
C3 C4 Si3 127.53(9) . . ?
Si1 C4 Si3 127.77(7) . . ?
C6 C5 C10 117.19(11) . . ?
C6 C5 C2 121.23(11) . . ?
C10 C5 C2 121.49(11) . . ?
C7 C6 C5 121.63(12) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 120.26(12) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.15(12) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.63(13) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 121.12(12) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C12 C11 C16 117.45(11) . . ?
C12 C11 C3 120.78(11) . . ?
C16 C11 C3 121.77(11) . . ?
C13 C12 C11 121.58(13) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 120.18(13) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.38(13) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.30(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 121.10(13) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.4 . . ?
Si2 C17 H2 109.5 . . ?
Si2 C17 H 109.5 . . ?
H2 C17 H 109.5 . . ?
Si2 C17 HA 109.5 . . ?
H2 C17 HA 109.5 . . ?
H C17 HA 109.5 . . ?
Si2 C18 K4A 110.17(6) . . ?
Si2 C18 H18G 109.5 . . ?
K4A C18 H18G 47.9 . . ?
Si2 C18 H18H 109.5 . . ?
K4A C18 H18H 64.3 . . ?
H18G C18 H18H 109.5 . . ?
Si2 C18 H18I 109.5 . . ?
K4A C18 H18I 139.4 . . ?
H18G C18 H18I 109.5 . . ?
H18H C18 H18I 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N2 105.17(11) . . ?
N1 C23 C24 126.23(12) . . ?
N2 C23 C24 128.13(12) . . ?
N1 C23 Si4 53.36(7) . . ?
N2 C23 Si4 53.29(7) . . ?
C24 C23 Si4 163.50(10) . . ?
C29 C24 C25 119.22(15) . . ?
C29 C24 C23 119.63(14) . . ?
C25 C24 C23 121.14(13) . . ?
C24 C25 C26 120.34(18) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.28(17) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.55(19) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 119.68(19) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
N1 C30A C31A 106.76(17) . . ?
N1 C30A C33A 107.9(2) . . ?
C31A C30A C33A 110.3(2) . . ?
N1 C30A C32A 113.9(2) . . ?
C31A C30A C32A 107.9(2) . . ?
C33A C30A C32A 109.99(19) . . ?
C32B C30B N1 122.7(15) . . ?
C32B C30B C31B 115.0(16) . . ?
N1 C30B C31B 95.9(12) . . ?
C32B C30B C33B 109.4(14) . . ?
N1 C30B C33B 106.4(13) . . ?
C31B C30B C33B 105.7(14) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30A C33A H33A 109.5 . . ?
C30A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C30A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30B C33B H33D 109.5 . . ?
C30B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N2 C34 C36 110.91(15) . . ?
N2 C34 C37 111.74(14) . . ?
C36 C34 C37 111.0(2) . . ?
N2 C34 C35 105.96(14) . . ?
C36 C34 C35 109.2(2) . . ?
C37 C34 C35 107.85(19) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 Si5 C38 96.77(5) . . ?
C41 Si5 Si8 144.22(4) . . ?
C38 Si5 Si8 118.94(4) . . ?
C38 Si6 C54 112.21(6) . . ?
C38 Si6 C55 111.26(6) . . ?
C54 Si6 C55 104.40(6) . . ?
C38 Si6 C56 116.32(6) . . ?
C54 Si6 C56 105.82(6) . . ?
C55 Si6 C56 105.93(6) . . ?
C41 Si7 C57 109.30(6) . . ?
C41 Si7 C59 113.26(6) . . ?
C57 Si7 C59 106.29(7) . . ?
C41 Si7 C58 115.26(6) . . ?
C57 Si7 C58 105.97(7) . . ?
C59 Si7 C58 106.15(7) . . ?
N4 Si8 N3 69.37(5) . . ?
N4 Si8 Si5 108.73(4) . . ?
N3 Si8 Si5 107.99(4) . . ?
N4 Si8 C60 34.98(5) . . ?
N3 Si8 C60 34.99(5) . . ?
Si5 Si8 C60 117.39(4) . . ?
C60 N3 C67 131.17(11) . . ?
C60 N3 Si8 91.64(9) . . ?
C67 N3 Si8 133.13(9) . . ?
C60 N4 C71 130.97(11) . . ?
C60 N4 Si8 91.97(9) . . ?
C71 N4 Si8 136.78(9) . . ?
C39 C38 Si5 104.87(8) . . ?
C39 C38 Si6 131.52(9) . . ?
Si5 C38 Si6 123.27(6) . . ?
C40 C39 C38 116.51(10) . . ?
C40 C39 C42 121.64(10) . . ?
C38 C39 C42 121.83(10) . . ?
C39 C40 C41 117.13(10) . . ?
C39 C40 C48 122.50(10) . . ?
C41 C40 C48 120.21(10) . . ?
C40 C41 Si5 104.70(8) . . ?
C40 C41 Si7 128.07(9) . . ?
Si5 C41 Si7 126.71(7) . . ?
C43 C42 C47 117.03(11) . . ?
C43 C42 C39 122.02(10) . . ?
C47 C42 C39 120.87(11) . . ?
C44 C43 C42 121.42(12) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C43 120.46(13) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 119.06(12) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 120.35(12) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 121.62(12) . . ?
C46 C47 H47 119.2 . . ?
C42 C47 H47 119.2 . . ?
C49 C48 C53 116.70(12) . . ?
C49 C48 C40 120.44(11) . . ?
C53 C48 C40 122.81(11) . . ?
C48 C49 C50 121.88(14) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C51 C50 C49 119.90(15) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 119.65(13) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 120.12(15) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C48 121.72(14) . . ?
C52 C53 H53 119.1 . . ?
C48 C53 H53 119.1 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si6 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si7 C57 H57A 109.5 . . ?
Si7 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si7 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si7 C58 H58A 109.5 . . ?
Si7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si7 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si7 C59 H59A 109.5 . . ?
Si7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N4 C60 N3 105.30(11) . . ?
N4 C60 C61 127.62(12) . . ?
N3 C60 C61 126.64(13) . . ?
N4 C60 Si8 53.05(7) . . ?
N3 C60 Si8 53.38(7) . . ?
C61 C60 Si8 164.97(10) . . ?
C62 C61 C66 119.71(13) . . ?
C62 C61 C60 121.44(12) . . ?
C66 C61 C60 118.83(13) . . ?
C63 C62 C61 120.04(15) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.03(16) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.32(14) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C64 C65 C66 119.80(16) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C61 120.07(15) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
N3 C67 C69 112.72(12) . . ?
N3 C67 C68 105.98(11) . . ?
C69 C67 C68 109.52(14) . . ?
N3 C67 C70 109.13(13) . . ?
C69 C67 C70 110.26(13) . . ?
C68 C67 C70 109.10(13) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C71 C74 112.53(13) . . ?
N4 C71 C73 109.75(12) . . ?
C74 C71 C73 109.80(13) . . ?
N4 C71 C72 106.04(12) . . ?
C74 C71 C72 108.55(14) . . ?
C73 C71 C72 110.10(14) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 Si9 C75 96.30(5) . . ?
C78 Si9 Si12 143.47(4) . . ?
C75 Si9 Si12 119.58(4) . . ?
C75 Si10 C91 110.38(6) . . ?
C75 Si10 C92 111.94(6) . . ?
C91 Si10 C92 105.44(7) . . ?
C75 Si10 C93 118.16(6) . . ?
C91 Si10 C93 104.31(7) . . ?
C92 Si10 C93 105.62(6) . . ?
C78 Si11 C94 108.94(7) . . ?
C78 Si11 C96 113.00(7) . . ?
C94 Si11 C96 106.29(10) . . ?
C78 Si11 C95 115.40(7) . . ?
C94 Si11 C95 105.67(11) . . ?
C96 Si11 C95 106.92(8) . . ?
N5 Si12 N6 68.82(5) . . ?
N5 Si12 C97 34.63(5) . . ?
N6 Si12 C97 34.55(5) . . ?
N5 Si12 Si9 109.34(4) . . ?
N6 Si12 Si9 107.36(4) . . ?
C97 Si12 Si9 116.18(3) . . ?
C97 N5 C104 130.67(11) . . ?
C97 N5 Si12 92.55(8) . . ?
C104 N5 Si12 134.63(10) . . ?
C97 N6 C108 131.10(12) . . ?
C97 N6 Si12 92.60(9) . . ?
C108 N6 Si12 135.64(10) . . ?
C76 C75 Si9 105.05(8) . . ?
C76 C75 Si10 131.08(9) . . ?
Si9 C75 Si10 123.33(6) . . ?
C77 C76 C75 116.38(10) . . ?
C77 C76 C79 119.90(10) . . ?
C75 C76 C79 123.33(10) . . ?
C76 C77 C78 117.35(10) . . ?
C76 C77 C85 121.21(10) . . ?
C78 C77 C85 121.23(10) . . ?
C77 C78 Si9 104.88(8) . . ?
C77 C78 Si11 126.94(9) . . ?
Si9 C78 Si11 127.88(7) . . ?
C80 C79 C84 117.17(11) . . ?
C80 C79 C76 123.33(10) . . ?
C84 C79 C76 119.47(11) . . ?
C81 C80 C79 121.36(12) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C82 C81 C80 120.33(13) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C83 C82 C81 119.31(12) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 H82 120.3 . . ?
C82 C83 C84 120.10(13) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C79 121.52(13) . . ?
C83 C84 H84 119.2 . . ?
C79 C84 H84 119.2 . . ?
C90 C85 C86 117.35(11) . . ?
C90 C85 C77 121.12(11) . . ?
C86 C85 C77 121.46(11) . . ?
C87 C86 C85 121.12(14) . . ?
C87 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
C88 C87 C86 120.60(14) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C87 C88 C89 119.21(13) . . ?
C87 C88 K3 139.14(11) . 1_545 ?
C89 C88 K3 81.97(9) . 1_545 ?
C87 C88 H88 120.4 . . ?
C89 C88 H88 120.4 . . ?
K3 C88 H88 52.5 1_545 . ?
C88 C89 C90 119.98(14) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C85 C90 C89 121.72(13) . . ?
C85 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
Si10 C91 H91A 109.5 . . ?
Si10 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
Si10 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si10 C92 H92A 109.5 . . ?
Si10 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
Si10 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si10 C93 H93A 109.5 . . ?
Si10 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
Si10 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si11 C94 H94A 109.5 . . ?
Si11 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
Si11 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si11 C95 H95A 109.5 . . ?
Si11 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
Si11 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Si11 C96 H96A 109.5 . . ?
Si11 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
Si11 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N6 C97 N5 104.98(11) . . ?
N6 C97 C98 127.09(13) . . ?
N5 C97 C98 127.80(12) . . ?
N6 C97 Si12 52.85(7) . . ?
N5 C97 Si12 52.81(6) . . ?
C98 C97 Si12 169.73(9) . . ?
C103 C98 C99 118.89(13) . . ?
C103 C98 C97 120.62(13) . . ?
C99 C98 C97 120.48(12) . . ?
C98 C99 C100 120.82(14) . . ?
C98 C99 H99 119.6 . . ?
C100 C99 H99 119.6 . . ?
C101 C100 C99 119.66(15) . . ?
C101 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
C100 C101 C102 120.06(14) . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 C103 120.49(15) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C98 C103 C102 120.05(15) . . ?
C98 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
N5 C104 C106 111.95(15) . . ?
N5 C104 C105 105.64(13) . . ?
C106 C104 C105 112.4(3) . . ?
N5 C104 C107 111.81(15) . . ?
C106 C104 C107 109.1(2) . . ?
C105 C104 C107 105.8(2) . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C104 C106 H10D 109.5 . . ?
C104 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C104 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C104 C107 H10G 109.5 . . ?
C104 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C104 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
N6 C108 C110 109.28(16) . . ?
N6 C108 C109 106.02(14) . . ?
C110 C108 C109 109.7(2) . . ?
N6 C108 C111 113.22(14) . . ?
C110 C108 C111 110.4(2) . . ?
C109 C108 C111 108.02(19) . . ?
C108 C109 H10J 109.5 . . ?
C108 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C108 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 109.5 . . ?
C108 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C108 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C112 Si13 C115 96.77(5) . . ?
C112 Si13 Si16 121.71(4) . . ?
C115 Si13 Si16 141.50(4) . . ?
C112 Si14 C128 111.93(6) . . ?
C112 Si14 C129 111.68(6) . . ?
C128 Si14 C129 105.09(7) . . ?
C112 Si14 C130 115.86(6) . . ?
C128 Si14 C130 104.82(6) . . ?
C129 Si14 C130 106.67(7) . . ?
C115 Si15 C131 109.83(6) . . ?
C115 Si15 C132 114.63(6) . . ?
C131 Si15 C132 106.28(6) . . ?
C115 Si15 C133 114.74(6) . . ?
C131 Si15 C133 105.67(7) . . ?
C132 Si15 C133 104.98(6) . . ?
N7 Si16 N8 69.08(5) . . ?
N7 Si16 Si13 107.35(4) . . ?
N8 Si16 Si13 107.77(4) . . ?
N7 Si16 C134 34.81(5) . . ?
N8 Si16 C134 34.90(5) . . ?
Si13 Si16 C134 116.46(3) . . ?
C134 N7 C141 131.99(11) . . ?
C134 N7 Si16 92.13(8) . . ?
C141 N7 Si16 133.91(9) . . ?
C134 N8 C145 129.89(12) . . ?
C134 N8 Si16 91.81(9) . . ?
C145 N8 Si16 132.68(10) . . ?
C113 C112 Si13 105.08(8) . . ?
C113 C112 Si14 129.38(9) . . ?
Si13 C112 Si14 125.44(6) . . ?
C114 C113 C112 116.21(10) . . ?
C114 C113 C116 119.27(10) . . ?
C112 C113 C116 124.49(10) . . ?
C113 C114 C115 117.30(10) . . ?
C113 C114 C122 121.04(10) . . ?
C115 C114 C122 121.49(10) . . ?
C114 C115 Si13 104.61(8) . . ?
C114 C115 Si15 127.40(8) . . ?
Si13 C115 Si15 127.80(7) . . ?
C117 C116 C121 117.22(11) . . ?
C117 C116 C113 121.37(11) . . ?
C121 C116 C113 121.33(11) . . ?
C118 C117 C116 121.84(12) . . ?
C118 C117 H117 119.1 . . ?
C116 C117 H117 119.1 . . ?
C119 C118 C117 120.14(12) . . ?
C119 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C118 C119 C120 118.96(12) . . ?
C118 C119 H119 120.5 . . ?
C120 C119 H119 120.5 . . ?
C121 C120 C119 120.68(13) . . ?
C121 C120 H120 119.7 . . ?
C119 C120 H120 119.7 . . ?
C120 C121 C116 121.14(12) . . ?
C120 C121 H121 119.4 . . ?
C116 C121 H121 119.4 . . ?
C127 C122 C123 117.69(11) . . ?
C127 C122 C114 121.45(11) . . ?
C123 C122 C114 120.84(11) . . ?
C124 C123 C122 121.17(13) . . ?
C124 C123 H123 119.4 . . ?
C122 C123 H123 119.4 . . ?
C125 C124 C123 120.33(14) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
C124 C125 C126 119.36(13) . . ?
C124 C125 H125 120.3 . . ?
C126 C125 H125 120.3 . . ?
C125 C126 C127 120.20(14) . . ?
C125 C126 H126 119.9 . . ?
C127 C126 H126 119.9 . . ?
C126 C127 C122 121.25(13) . . ?
C126 C127 H127 119.4 . . ?
C122 C127 H127 119.4 . . ?
Si14 C128 H12A 109.5 . . ?
Si14 C128 H12B 109.5 . . ?
H12A C128 H12B 109.5 . . ?
Si14 C128 H12C 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
Si14 C129 H12D 109.5 . . ?
Si14 C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
Si14 C129 H12F 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
Si14 C130 H13A 109.5 . . ?
Si14 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
Si14 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
Si15 C131 H13D 109.5 . . ?
Si15 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
Si15 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
Si15 C132 H13G 109.5 . . ?
Si15 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
Si15 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
Si15 C133 H13J 109.5 . . ?
Si15 C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
Si15 C133 H13L 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
N7 C134 N8 105.16(11) . . ?
N7 C134 C135 126.21(12) . . ?
N8 C134 C135 128.42(12) . . ?
N7 C134 Si16 53.06(7) . . ?
N8 C134 Si16 53.29(7) . . ?
C135 C134 Si16 166.53(9) . . ?
C140 C135 C136 119.75(13) . . ?
C140 C135 C134 119.43(13) . . ?
C136 C135 C134 120.75(12) . . ?
C137 C136 C135 120.09(14) . . ?
C137 C136 H136 120.0 . . ?
C135 C136 H136 120.0 . . ?
C138 C137 C136 120.07(15) . . ?
C138 C137 H137 120.0 . . ?
C136 C137 H137 120.0 . . ?
C137 C138 C139 119.91(14) . . ?
C137 C138 H138 120.0 . . ?
C139 C138 H138 120.0 . . ?
C140 C139 C138 120.29(15) . . ?
C140 C139 H139 119.9 . . ?
C138 C139 H139 119.9 . . ?
C139 C140 C135 119.86(15) . . ?
C139 C140 H140 120.1 . . ?
C135 C140 H140 120.1 . . ?
N7 C141 C142 105.39(11) . . ?
N7 C141 C144 109.46(13) . . ?
C142 C141 C144 109.46(13) . . ?
N7 C141 C143 113.25(12) . . ?
C142 C141 C143 108.59(13) . . ?
C144 C141 C143 110.51(13) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
N8 C145 C147 111.60(13) . . ?
N8 C145 C146 106.66(12) . . ?
C147 C145 C146 109.00(14) . . ?
N8 C145 C148 110.02(13) . . ?
C147 C145 C148 110.12(15) . . ?
C146 C145 C148 109.35(14) . . ?
C145 C146 H14J 109.5 . . ?
C145 C146 H14K 109.5 . . ?
H14J C146 H14K 109.5 . . ?
C145 C146 H14L 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
C145 C147 H14M 109.5 . . ?
C145 C147 H14N 109.5 . . ?
H14M C147 H14N 109.5 . . ?
C145 C147 H14O 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C145 C148 H14P 109.5 . . ?
C145 C148 H14Q 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
C145 C148 H14R 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
O1 K1A O2 60.16(4) . . ?
O1 K1A O4 168.05(11) . . ?
O2 K1A O4 116.76(5) . . ?
O1 K1A O3 120.90(5) . . ?
O2 K1A O3 61.13(4) . . ?
O4 K1A O3 58.92(4) . . ?
O1 K1A O5 118.54(8) . . ?
O2 K1A O5 160.44(11) . . ?
O4 K1A O5 59.93(4) . . ?
O3 K1A O5 118.84(5) . . ?
O1 K1A O6 59.59(5) . . ?
O2 K1A O6 114.50(7) . . ?
O4 K1A O6 116.63(7) . . ?
O3 K1A O6 163.07(10) . . ?
O5 K1A O6 59.11(5) . . ?
O1 K1A O7 83.06(5) . . ?
O2 K1A O7 102.76(8) . . ?
O4 K1A O7 108.79(8) . . ?
O3 K1A O7 103.62(10) . . ?
O5 K1A O7 96.23(5) . . ?
O6 K1A O7 93.28(4) . . ?
O6 K1B O2 119.62(11) . . ?
O6 K1B O1 61.02(8) . . ?
O2 K1B O1 60.78(6) . . ?
O6 K1B O5 60.85(7) . . ?
O2 K1B O5 178.1(6) . . ?
O1 K1B O5 120.18(17) . . ?
O6 K1B O4 120.90(10) . . ?
O2 K1B O4 118.70(14) . . ?
O1 K1B O4 174.0(6) . . ?
O5 K1B O4 60.55(6) . . ?
O6 K1B O3 179.2(4) . . ?
O2 K1B O3 61.04(7) . . ?
O1 K1B O3 119.49(12) . . ?
O5 K1B O3 118.51(10) . . ?
O4 K1B O3 58.52(6) . . ?
O6 K1B O7 86.7(3) . . ?
O2 K1B O7 93.8(3) . . ?
O1 K1B O7 75.8(3) . . ?
O5 K1B O7 88.1(3) . . ?
O4 K1B O7 98.4(3) . . ?
O3 K1B O7 92.9(3) . . ?
C160 O1 C149 110.70(11) . . ?
C160 O1 K1B 115.88(13) . . ?
C149 O1 K1B 116.13(19) . . ?
C160 O1 K1A 119.90(9) . . ?
C149 O1 K1A 118.74(9) . . ?
C151 O2 C150 111.89(13) . . ?
C151 O2 K1B 116.66(12) . . ?
C150 O2 K1B 115.2(2) . . ?
C151 O2 K1A 112.92(10) . . ?
C150 O2 K1A 111.43(10) . . ?
C152 O3 C153 111.45(12) . . ?
C152 O3 K1A 113.24(9) . . ?
C153 O3 K1A 118.38(9) . . ?
C152 O3 K1B 108.76(19) . . ?
C153 O3 K1B 115.45(15) . . ?
C155 O4 C154 112.75(11) . . ?
C155 O4 K1B 115.71(16) . . ?
C154 O4 K1B 119.44(13) . . ?
C155 O4 K1A 113.41(8) . . ?
C154 O4 K1A 115.08(10) . . ?
C156 O5 C157 112.00(11) . . ?
C156 O5 K1B 114.29(17) . . ?
C157 O5 K1B 111.98(15) . . ?
C156 O5 K1A 116.46(9) . . ?
C157 O5 K1A 116.88(9) . . ?
C159 O6 C158 112.14(11) . . ?
C159 O6 K1B 115.44(18) . . ?
C158 O6 K1B 117.40(13) . . ?
C159 O6 K1A 111.07(9) . . ?
C158 O6 K1A 114.78(8) . . ?
C161 O7 C163 110.42(16) . . ?
C161 O7 K1A 124.81(13) . . ?
C163 O7 K1A 124.02(12) . . ?
C161 O7 K1B 122.71(13) . . ?
C163 O7 K1B 126.01(13) . . ?
O1 C149 C150 108.06(13) . . ?
O1 C149 H14S 110.1 . . ?
C150 C149 H14S 110.1 . . ?
O1 C149 H14T 110.1 . . ?
C150 C149 H14T 110.1 . . ?
H14S C149 H14T 108.4 . . ?
O2 C150 C149 109.07(14) . . ?
O2 C150 H15A 109.9 . . ?
C149 C150 H15A 109.9 . . ?
O2 C150 H15B 109.9 . . ?
C149 C150 H15B 109.9 . . ?
H15A C150 H15B 108.3 . . ?
O2 C151 C152 109.28(15) . . ?
O2 C151 H15C 109.8 . . ?
C152 C151 H15C 109.8 . . ?
O2 C151 H15D 109.8 . . ?
C152 C151 H15D 109.8 . . ?
H15C C151 H15D 108.3 . . ?
O3 C152 C151 108.49(15) . . ?
O3 C152 H15E 110.0 . . ?
C151 C152 H15E 110.0 . . ?
O3 C152 H15F 110.0 . . ?
C151 C152 H15F 110.0 . . ?
H15E C152 H15F 108.4 . . ?
O3 C153 C154 108.83(12) . . ?
O3 C153 H15G 109.9 . . ?
C154 C153 H15G 109.9 . . ?
O3 C153 H15H 109.9 . . ?
C154 C153 H15H 109.9 . . ?
H15G C153 H15H 108.3 . . ?
O4 C154 C153 107.43(11) . . ?
O4 C154 H15I 110.2 . . ?
C153 C154 H15I 110.2 . . ?
O4 C154 H15J 110.2 . . ?
C153 C154 H15J 110.2 . . ?
H15I C154 H15J 108.5 . . ?
O4 C155 C156 108.57(11) . . ?
O4 C155 H15K 110.0 . . ?
C156 C155 H15K 110.0 . . ?
O4 C155 H15L 110.0 . . ?
C156 C155 H15L 110.0 . . ?
H15K C155 H15L 108.4 . . ?
O5 C156 C155 108.96(12) . . ?
O5 C156 H15M 109.9 . . ?
C155 C156 H15M 109.9 . . ?
O5 C156 H15N 109.9 . . ?
C155 C156 H15N 109.9 . . ?
H15M C156 H15N 108.3 . . ?
O5 C157 C158 108.45(12) . . ?
O5 C157 H15O 110.0 . . ?
C158 C157 H15O 110.0 . . ?
O5 C157 H15P 110.0 . . ?
C158 C157 H15P 110.0 . . ?
H15O C157 H15P 108.4 . . ?
O6 C158 C157 108.48(11) . . ?
O6 C158 H15Q 110.0 . . ?
C157 C158 H15Q 110.0 . . ?
O6 C158 H15R 110.0 . . ?
C157 C158 H15R 110.0 . . ?
H15Q C158 H15R 108.4 . . ?
O6 C159 C160 108.88(12) . . ?
O6 C159 H15S 109.9 . . ?
C160 C159 H15S 109.9 . . ?
O6 C159 H15T 109.9 . . ?
C160 C159 H15T 109.9 . . ?
H15S C159 H15T 108.3 . . ?
O1 C160 C159 108.73(12) . . ?
O1 C160 H16O 109.9 . . ?
C159 C160 H16O 109.9 . . ?
O1 C160 H16P 109.9 . . ?
C159 C160 H16P 109.9 . . ?
H16O C160 H16P 108.3 . . ?
O7 C161 C162 112.80(18) . . ?
O7 C161 H16Q 109.0 . . ?
C162 C161 H16Q 109.0 . . ?
O7 C161 H16R 109.0 . . ?
C162 C161 H16R 109.0 . . ?
H16Q C161 H16R 107.8 . . ?
C161 C162 H16S 109.5 . . ?
C161 C162 H16T 109.5 . . ?
H16S C162 H16T 109.5 . . ?
C161 C162 H16U 109.5 . . ?
H16S C162 H16U 109.5 . . ?
H16T C162 H16U 109.5 . . ?
O7 C163 C164 107.13(18) . . ?
O7 C163 H16V 110.3 . . ?
C164 C163 H16V 110.3 . . ?
O7 C163 H16W 110.3 . . ?
C164 C163 H16W 110.3 . . ?
H16V C163 H16W 108.5 . . ?
C163 C164 H16X 109.5 . . ?
C163 C164 H16Y 109.5 . . ?
H16X C164 H16Y 109.5 . . ?
C163 C164 HB 109.5 . . ?
H16X C164 HB 109.5 . . ?
H16Y C164 HB 109.5 . . ?
O14B K2 O13 111.23(8) . . ?
O14B K2 O11 97.80(7) . . ?
O13 K2 O11 115.39(4) . . ?
O14B K2 O9 93.45(7) . . ?
O13 K2 O9 116.35(4) . . ?
O11 K2 O9 117.94(3) . . ?
O14B K2 O12 91.75(7) . . ?
O13 K2 O12 60.77(4) . . ?
O11 K2 O12 61.99(3) . . ?
O9 K2 O12 174.74(4) . . ?
O14B K2 O8B 106.49(9) . . ?
O13 K2 O8B 56.59(6) . . ?
O11 K2 O8B 155.69(7) . . ?
O9 K2 O8B 60.38(6) . . ?
O12 K2 O8B 117.24(6) . . ?
O13 K2 O8A 61.71(6) . . ?
O11 K2 O8A 173.26(6) . . ?
O9 K2 O8A 61.20(5) . . ?
O12 K2 O8A 118.17(5) . . ?
O14B K2 O10 104.20(8) . . ?
O13 K2 O10 144.55(4) . . ?
O11 K2 O10 59.19(3) . . ?
O9 K2 O10 58.86(3) . . ?
O12 K2 O10 120.46(3) . . ?
O8B K2 O10 112.24(6) . . ?
O8A K2 O10 119.08(5) . . ?
O13 K2 O14A 96.23(7) . . ?
O11 K2 O14A 104.19(6) . . ?
O9 K2 O14A 101.89(5) . . ?
O12 K2 O14A 83.02(5) . . ?
O8A K2 O14A 82.38(8) . . ?
O10 K2 O14A 119.21(7) . . ?
O14B K2 C17I 24.04(14) . . ?
O13 K2 C17I 134.41(13) . . ?
O11 K2 C17I 80.77(9) . . ?
O9 K2 C17I 86.57(11) . . ?
O12 K2 C17I 98.53(11) . . ?
O8B K2 C17I 121.95(10) . . ?
O10 K2 C17I 80.92(12) . . ?
O13 K2 C180 136.16(12) . . ?
O11 K2 C180 72.35(11) . . ?
O9 K2 C180 92.04(10) . . ?
O12 K2 C180 92.87(10) . . ?
O8A K2 C180 114.10(11) . . ?
O10 K2 C180 78.19(12) . . ?
O14A K2 C180 42.98(13) . . ?
O14B K2 C173 110.11(7) . . ?
O13 K2 C173 42.51(4) . . ?
O11 K2 C173 73.84(4) . . ?
O9 K2 C173 152.52(4) . . ?
O12 K2 C173 22.67(4) . . ?
O8B K2 C173 98.23(6) . . ?
O8A K2 C173 104.00(6) . . ?
O10 K2 C173 124.53(4) . . ?
O14A K2 C173 98.49(6) . . ?
C17I K2 C173 120.66(11) . . ?
C180 K2 C173 115.43(10) . . ?
C165 O8A C176 111.4(3) . . ?
C165 O8A K2 115.1(3) . . ?
C176 O8A K2 107.60(19) . . ?
C17F O8B C16E 116.7(5) . . ?
C17F O8B K2 111.0(3) . . ?
C16E O8B K2 104.7(5) . . ?
C167 O9 C166 111.81(13) . . ?
C167 O9 K2 118.98(9) . . ?
C166 O9 K2 116.50(10) . . ?
C168 O10 C169 111.42(11) . . ?
C168 O10 K2 112.55(9) . . ?
C169 O10 K2 112.73(9) . . ?
C170 O11 C171 111.96(12) . . ?
C170 O11 K2 119.57(9) . . ?
C171 O11 K2 114.66(9) . . ?
C173 O12 C172 113.52(13) . . ?
C173 O12 K2 107.98(10) . . ?
C172 O12 K2 113.30(9) . . ?
C175 O13 C174 114.83(15) . . ?
C175 O13 K2 122.87(12) . . ?
C174 O13 K2 120.17(10) . . ?
C177 O14A C179 110.5(3) . . ?
C177 O14A K2 133.5(3) . . ?
C179 O14A K2 115.5(2) . . ?
C17G O14B C17I 113.2(4) . . ?
C17G O14B K2 133.7(2) . . ?
C17I O14B K2 109.0(3) . . ?
O8A C165 C166 118.6(5) . . ?
O8A C165 H16A 107.7 . . ?
C166 C165 H16A 107.7 . . ?
O8A C165 H16B 107.7 . . ?
C166 C165 H16B 107.7 . . ?
H16A C165 H16B 107.1 . . ?
C166 C16E O8B 109.8(9) . . ?
C166 C16E K2 84.5(6) . . ?
O8B C16E K2 50.5(4) . . ?
C166 C16E H16C 109.7 . . ?
O8B C16E H16C 109.7 . . ?
K2 C16E H16C 79.0 . . ?
C166 C16E H16D 109.7 . . ?
O8B C16E H16D 109.7 . . ?
K2 C16E H16D 159.7 . . ?
H16C C16E H16D 108.2 . . ?
C16E C166 O9 110.0(6) . . ?
O9 C166 C165 108.8(3) . . ?
C16E C166 H16G 109.7 . . ?
O9 C166 H16G 109.7 . . ?
C16E C166 H16H 109.7 . . ?
O9 C166 H16H 109.7 . . ?
H16G C166 H16H 108.2 . . ?
O9 C166 H16E 109.9 . . ?
C165 C166 H16E 109.9 . . ?
O9 C166 H16F 109.9 . . ?
C165 C166 H16F 109.9 . . ?
H16E C166 H16F 108.3 . . ?
O9 C167 C168 108.75(13) . . ?
O9 C167 H16I 109.9 . . ?
C168 C167 H16I 109.9 . . ?
O9 C167 H16J 109.9 . . ?
C168 C167 H16J 109.9 . . ?
H16I C167 H16J 108.3 . . ?
O10 C168 C167 107.90(12) . . ?
O10 C168 H16K 110.1 . . ?
C167 C168 H16K 110.1 . . ?
O10 C168 H16L 110.1 . . ?
C167 C168 H16L 110.1 . . ?
H16K C168 H16L 108.4 . . ?
O10 C169 C170 107.67(13) . . ?
O10 C169 H16M 110.2 . . ?
C170 C169 H16M 110.2 . . ?
O10 C169 H16N 110.2 . . ?
C170 C169 H16N 110.2 . . ?
H16M C169 H16N 108.5 . . ?
O11 C170 C169 108.50(13) . . ?
O11 C170 H17A 110.0 . . ?
C169 C170 H17A 110.0 . . ?
O11 C170 H17B 110.0 . . ?
C169 C170 H17B 110.0 . . ?
H17A C170 H17B 108.4 . . ?
O11 C171 C172 107.99(13) . . ?
O11 C171 H17C 110.1 . . ?
C172 C171 H17C 110.1 . . ?
O11 C171 H17D 110.1 . . ?
C172 C171 H17D 110.1 . . ?
H17C C171 H17D 108.4 . . ?
O12 C172 C171 114.13(14) . . ?
O12 C172 H17E 108.7 . . ?
C171 C172 H17E 108.7 . . ?
O12 C172 H17F 108.7 . . ?
C171 C172 H17F 108.7 . . ?
H17E C172 H17F 107.6 . . ?
O12 C173 C174 109.45(14) . . ?
O12 C173 K2 49.35(7) . . ?
C174 C173 K2 82.20(10) . . ?
O12 C173 H17G 109.8 . . ?
C174 C173 H17G 109.8 . . ?
K2 C173 H17G 82.2 . . ?
O12 C173 H17H 109.8 . . ?
C174 C173 H17H 109.8 . . ?
K2 C173 H17H 159.1 . . ?
H17G C173 H17H 108.2 . . ?
O13 C174 C173 109.51(13) . . ?
O13 C174 H17I 109.8 . . ?
C173 C174 H17I 109.8 . . ?
O13 C174 H17J 109.8 . . ?
C173 C174 H17J 109.8 . . ?
H17I C174 H17J 108.2 . . ?
C17F C175 O13 113.5(2) . . ?
O13 C175 C176 109.70(17) . . ?
O13 C175 H17K 109.7 . . ?
C176 C175 H17K 109.7 . . ?
O13 C175 H17L 109.7 . . ?
C176 C175 H17L 109.7 . . ?
H17K C175 H17L 108.2 . . ?
C17F C175 H17M 108.9 . . ?
O13 C175 H17M 108.9 . . ?
C17F C175 H17N 108.9 . . ?
O13 C175 H17N 108.9 . . ?
H17M C175 H17N 107.7 . . ?
O8A C176 C175 110.0(3) . . ?
O8A C176 H17O 109.7 . . ?
C175 C176 H17O 109.7 . . ?
O8A C176 H17P 109.7 . . ?
C175 C176 H17P 109.7 . . ?
H17O C176 H17P 108.2 . . ?
C175 C17F O8B 113.4(4) . . ?
C175 C17F H17Q 108.9 . . ?
O8B C17F H17Q 108.9 . . ?
C175 C17F H17R 108.9 . . ?
O8B C17F H17R 108.9 . . ?
H17Q C17F H17R 107.7 . . ?
O14A C177 C178 108.7(3) . . ?
O14A C177 H17S 109.9 . . ?
C178 C177 H17S 109.9 . . ?
O14A C177 H17T 109.9 . . ?
C178 C177 H17T 109.9 . . ?
H17S C177 H17T 108.3 . . ?
O14B C17G C17H 106.9(3) . . ?
O14B C17G H17U 110.3 . . ?
C17H C17G H17U 110.3 . . ?
O14B C17G H17V 110.3 . . ?
C17H C17G H17V 110.3 . . ?
H17U C17G H17V 108.6 . . ?
C177 C178 H17W 109.5 . . ?
C177 C178 H17X 109.5 . . ?
H17W C178 H17X 109.5 . . ?
C177 C178 H17Y 109.5 . . ?
H17W C178 H17Y 109.5 . . ?
H17X C178 H17Y 109.5 . . ?
C17G C17H H17Z 109.5 . . ?
C17G C17H HC 109.5 . . ?
H17Z C17H HC 109.5 . . ?
C17G C17H HD 109.5 . . ?
H17Z C17H HD 109.5 . . ?
HC C17H HD 109.5 . . ?
O14A C179 C180 109.3(3) . . ?
O14A C179 H17 109.8 . . ?
C180 C179 H17 109.8 . . ?
O14A C179 HE 109.8 . . ?
C180 C179 HE 109.8 . . ?
H17 C179 HE 108.3 . . ?
O14B C17I C18J 113.3(5) . . ?
O14B C17I K2 47.0(2) . . ?
C18J C17I K2 98.6(3) . . ?
O14B C17I H1 108.9 . . ?
C18J C17I H1 108.9 . . ?
K2 C17I H1 72.8 . . ?
O14B C17I HF 108.9 . . ?
C18J C17I HF 108.9 . . ?
K2 C17I HF 150.1 . . ?
H1 C17I HF 107.7 . . ?
C179 C180 K2 91.5(3) . . ?
C179 C180 H18A 109.5 . . ?
K2 C180 H18A 59.2 . . ?
C179 C180 H18B 109.5 . . ?
K2 C180 H18B 63.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
K2 C180 H18C 158.9 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C17I C18J H18D 109.5 . . ?
C17I C18J H18E 109.5 . . ?
H18D C18J H18E 109.5 . . ?
C17I C18J H18F 109.5 . . ?
H18D C18J H18F 109.5 . . ?
H18E C18J H18F 109.5 . . ?
O16 K3 O17 61.01(3) . . ?
O16 K3 O19 169.90(4) . . ?
O17 K3 O19 120.18(3) . . ?
O16 K3 O18 118.92(4) . . ?
O17 K3 O18 60.07(3) . . ?
O19 K3 O18 60.33(3) . . ?
O16 K3 O15 60.54(3) . . ?
O17 K3 O15 121.55(3) . . ?
O19 K3 O15 117.39(3) . . ?
O18 K3 O15 165.84(4) . . ?
O16 K3 O21 91.66(4) . . ?
O17 K3 O21 78.32(4) . . ?
O19 K3 O21 98.41(4) . . ?
O18 K3 O21 91.27(4) . . ?
O15 K3 O21 102.86(4) . . ?
O16 K3 O20 115.95(3) . . ?
O17 K3 O20 163.13(3) . . ?
O19 K3 O20 59.63(3) . . ?
O18 K3 O20 115.45(3) . . ?
O15 K3 O20 58.39(3) . . ?
O21 K3 O20 118.53(4) . . ?
O16 K3 C194 101.92(5) . . ?
O17 K3 C194 120.28(4) . . ?
O19 K3 C194 86.11(5) . . ?
O18 K3 C194 120.29(5) . . ?
O15 K3 C194 72.12(4) . . ?
O21 K3 C194 43.38(4) . . ?
O20 K3 C194 76.41(4) . . ?
O16 K3 C88 79.15(4) . 1_565 ?
O17 K3 C88 76.14(4) . 1_565 ?
O19 K3 C88 91.32(3) . 1_565 ?
O18 K3 C88 72.87(4) . 1_565 ?
O15 K3 C88 93.57(3) . 1_565 ?
O21 K3 C88 154.20(4) . 1_565 ?
O20 K3 C88 87.00(4) . 1_565 ?
C194 K3 C88 162.10(4) . 1_565 ?
O16 K3 C182 21.70(4) . . ?
O17 K3 C182 80.69(4) . . ?
O19 K3 C182 159.06(3) . . ?
O18 K3 C182 140.17(4) . . ?
O15 K3 C182 41.80(3) . . ?
O21 K3 C182 86.96(4) . . ?
O20 K3 C182 100.01(3) . . ?
C194 K3 C182 84.01(5) . . ?
C88 K3 C182 92.44(4) 1_565 . ?
C192 O15 C181 111.71(10) . . ?
C192 O15 K3 119.70(8) . . ?
C181 O15 K3 115.62(8) . . ?
C182 O16 C183 113.52(12) . . ?
C182 O16 K3 113.06(8) . . ?
C183 O16 K3 114.70(9) . . ?
C185 O17 C184 111.66(12) . . ?
C185 O17 K3 116.22(9) . . ?
C184 O17 K3 113.95(8) . . ?
C187 O18 C186 112.23(13) . . ?
C187 O18 K3 109.96(9) . . ?
C186 O18 K3 114.53(9) . . ?
C188 O19 C189 111.40(11) . . ?
C188 O19 K3 117.25(9) . . ?
C189 O19 K3 116.99(8) . . ?
C190 O20 C191 110.49(10) . . ?
C190 O20 K3 113.89(8) . . ?
C191 O20 K3 115.60(8) . . ?
C193 O21 C195 112.96(13) . . ?
C193 O21 K3 119.72(10) . . ?
C195 O21 K3 126.03(10) . . ?
O15 C181 C182 107.92(11) . . ?
O15 C181 H18J 110.1 . . ?
C182 C181 H18J 110.1 . . ?
O15 C181 H18K 110.1 . . ?
C182 C181 H18K 110.1 . . ?
H18J C181 H18K 108.4 . . ?
O16 C182 C181 108.19(12) . . ?
O16 C182 K3 45.25(6) . . ?
C181 C182 K3 82.53(8) . . ?
O16 C182 H18L 110.1 . . ?
C181 C182 H18L 110.1 . . ?
K3 C182 H18L 155.3 . . ?
O16 C182 H18M 110.1 . . ?
C181 C182 H18M 110.1 . . ?
K3 C182 H18M 85.6 . . ?
H18L C182 H18M 108.4 . . ?
O16 C183 C184 108.09(13) . . ?
O16 C183 H18N 110.1 . . ?
C184 C183 H18N 110.1 . . ?
O16 C183 H18O 110.1 . . ?
C184 C183 H18O 110.1 . . ?
H18N C183 H18O 108.4 . . ?
O17 C184 C183 108.36(12) . . ?
O17 C184 H18P 110.0 . . ?
C183 C184 H18P 110.0 . . ?
O17 C184 H18Q 110.0 . . ?
C183 C184 H18Q 110.0 . . ?
H18P C184 H18Q 108.4 . . ?
O17 C185 C186 107.93(13) . . ?
O17 C185 H18R 110.1 . . ?
C186 C185 H18R 110.1 . . ?
O17 C185 H18S 110.1 . . ?
C186 C185 H18S 110.1 . . ?
H18R C185 H18S 108.4 . . ?
O18 C186 C185 109.36(13) . . ?
O18 C186 H18T 109.8 . . ?
C185 C186 H18T 109.8 . . ?
O18 C186 H18U 109.8 . . ?
C185 C186 H18U 109.8 . . ?
H18T C186 H18U 108.3 . . ?
O18 C187 C188 108.59(14) . . ?
O18 C187 H18V 110.0 . . ?
C188 C187 H18V 110.0 . . ?
O18 C187 H18W 110.0 . . ?
C188 C187 H18W 110.0 . . ?
H18V C187 H18W 108.4 . . ?
O19 C188 C187 109.02(13) . . ?
O19 C188 H18X 109.9 . . ?
C187 C188 H18X 109.9 . . ?
O19 C188 H18Y 109.9 . . ?
C187 C188 H18Y 109.9 . . ?
H18X C188 H18Y 108.3 . . ?
O19 C189 C190 109.01(12) . . ?
O19 C189 H18Z 109.9 . . ?
C190 C189 H18Z 109.9 . . ?
O19 C189 HG 109.9 . . ?
C190 C189 HG 109.9 . . ?
H18Z C189 HG 108.3 . . ?
O20 C190 C189 108.58(12) . . ?
O20 C190 H19J 110.0 . . ?
C189 C190 H19J 110.0 . . ?
O20 C190 H19K 110.0 . . ?
C189 C190 H19K 110.0 . . ?
H19J C190 H19K 108.4 . . ?
O20 C191 C192 108.14(11) . . ?
O20 C191 H19L 110.1 . . ?
C192 C191 H19L 110.1 . . ?
O20 C191 H19M 110.1 . . ?
C192 C191 H19M 110.1 . . ?
H19L C191 H19M 108.4 . . ?
O15 C192 C191 108.38(11) . . ?
O15 C192 H19N 110.0 . . ?
C191 C192 H19N 110.0 . . ?
O15 C192 H19O 110.0 . . ?
C191 C192 H19O 110.0 . . ?
H19N C192 H19O 108.4 . . ?
O21 C193 C194 107.80(14) . . ?
O21 C193 H19P 110.1 . . ?
C194 C193 H19P 110.1 . . ?
O21 C193 H19Q 110.1 . . ?
C194 C193 H19Q 110.1 . . ?
H19P C193 H19Q 108.5 . . ?
C193 C194 K3 88.54(10) . . ?
C193 C194 H19R 109.5 . . ?
K3 C194 H19R 61.1 . . ?
C193 C194 H19S 109.5 . . ?
K3 C194 H19S 63.8 . . ?
H19R C194 H19S 109.5 . . ?
C193 C194 H19T 109.5 . . ?
K3 C194 H19T 161.9 . . ?
H19R C194 H19T 109.5 . . ?
H19S C194 H19T 109.5 . . ?
O21 C195 C196 113.57(16) . . ?
O21 C195 H19U 108.9 . . ?
C196 C195 H19U 108.9 . . ?
O21 C195 H19V 108.9 . . ?
C196 C195 H19V 108.9 . . ?
H19U C195 H19V 107.7 . . ?
C195 C196 H19W 109.5 . . ?
C195 C196 H19X 109.5 . . ?
H19W C196 H19X 109.5 . . ?
C195 C196 H19Y 109.5 . . ?
H19W C196 H19Y 109.5 . . ?
H19X C196 H19Y 109.5 . . ?
O26 K4A O22 120.12(4) . . ?
O26 K4A O25 61.30(3) . . ?
O22 K4A O25 161.84(4) . . ?
O26 K4A O23 169.73(4) . . ?
O22 K4A O23 60.53(3) . . ?
O25 K4A O23 114.53(4) . . ?
O26 K4A O27 61.36(3) . . ?
O22 K4A O27 58.86(3) . . ?
O25 K4A O27 118.07(3) . . ?
O23 K4A O27 117.60(3) . . ?
O26 K4A O24 119.44(3) . . ?
O22 K4A O24 119.50(3) . . ?
O25 K4A O24 58.86(3) . . ?
O23 K4A O24 58.97(3) . . ?
O27 K4A O24 166.99(3) . . ?
O26 K4A C18 94.09(4) . . ?
O22 K4A C18 111.08(4) . . ?
O25 K4A C18 86.32(3) . . ?
O23 K4A C18 94.98(4) . . ?
O27 K4A C18 118.98(3) . . ?
O24 K4A C18 73.99(3) . . ?
O26 K4A C206 42.59(4) . . ?
O22 K4A C206 78.39(4) . . ?
O25 K4A C206 103.56(4) . . ?
O23 K4A C206 138.82(4) . . ?
O27 K4A C206 22.75(4) . . ?
O24 K4A C206 161.98(4) . . ?
C18 K4A C206 102.75(4) . . ?
O23 K4B O24 65.5(2) . . ?
O23 K4B O25 129.3(3) . . ?
O24 K4B O25 63.8(2) . . ?
O23 K4B C209 87.4(3) . . ?
O24 K4B C209 100.0(3) . . ?
O25 K4B C209 99.7(3) . . ?
O23 K4B O22 61.66(19) . . ?
O24 K4B O22 124.2(3) . . ?
O25 K4B O22 162.1(4) . . ?
C209 K4B O22 94.6(3) . . ?
O23 K4B O26 158.1(4) . . ?
O24 K4B O26 116.7(3) . . ?
O25 K4B O26 58.45(17) . . ?
C209 K4B O26 112.6(3) . . ?
O22 K4B O26 106.1(3) . . ?
O23 K4B O27 115.8(3) . . ?
O24 K4B O27 161.4(4) . . ?
O25 K4B O27 112.6(3) . . ?
C209 K4B O27 98.6(3) . . ?
O22 K4B O27 54.18(15) . . ?
O26 K4B O27 54.56(15) . . ?
O23 K4B C210 98.5(3) . . ?
O24 K4B C210 127.3(3) . . ?
O25 K4B C210 110.5(3) . . ?
C209 K4B C210 27.36(10) . . ?
O22 K4B C210 78.2(2) . . ?
O26 K4B C210 96.2(2) . . ?
O27 K4B C210 71.28(18) . . ?
O23 K4B C201 85.8(2) . . ?
O24 K4B C201 23.66(9) . . ?
O25 K4B C201 44.65(14) . . ?
C209 K4B C201 89.3(3) . . ?
O22 K4B C201 146.9(3) . . ?
O26 K4B C201 102.6(2) . . ?
O27 K4B C201 157.1(3) . . ?
C210 K4B C201 114.9(3) . . ?
O23 K4B C200 44.44(14) . . ?
O24 K4B C200 23.25(9) . . ?
O25 K4B C200 85.4(2) . . ?
C209 K4B C200 88.2(2) . . ?
O22 K4B C200 105.8(3) . . ?
O26 K4B C200 139.9(3) . . ?
O27 K4B C200 159.1(3) . . ?
C210 K4B C200 113.6(3) . . ?
C201 K4B C200 41.35(11) . . ?
O23 K4B C199 22.48(9) . . ?
O24 K4B C199 43.75(14) . . ?
O25 K4B C199 107.4(3) . . ?
C209 K4B C199 96.7(3) . . ?
O22 K4B C199 81.3(2) . . ?
O26 K4B C199 148.6(3) . . ?
O27 K4B C199 133.7(3) . . ?
C210 K4B C199 115.2(3) . . ?
C201 K4B C199 65.63(16) . . ?
C200 K4B C199 25.44(8) . . ?
O23 K4B C202 107.9(3) . . ?
O24 K4B C202 42.42(13) . . ?
O25 K4B C202 21.35(8) . . ?
C209 K4B C202 101.5(3) . . ?
O22 K4B C202 160.6(3) . . ?
O26 K4B C202 77.78(19) . . ?
O27 K4B C202 132.3(3) . . ?
C210 K4B C202 120.8(3) . . ?
C201 K4B C202 24.99(7) . . ?
C200 K4B C202 64.31(16) . . ?
C199 K4B C202 86.05(19) . . ?
C197 O22 C208 112.31(12) . . ?
C197 O22 K4A 116.66(9) . . ?
C208 O22 K4A 119.96(9) . . ?
C197 O22 K4B 105.1(2) . . ?
C208 O22 K4B 119.48(19) . . ?
C198 O23 C199 112.33(12) . . ?
C198 O23 K4B 121.6(2) . . ?
C199 O23 K4B 114.2(2) . . ?
C198 O23 K4A 111.29(9) . . ?
C199 O23 K4A 111.35(8) . . ?
C200 O24 C201 112.52(12) . . ?
C200 O24 K4B 111.1(2) . . ?
C201 O24 K4B 109.7(2) . . ?
C200 O24 K4A 117.92(9) . . ?
C201 O24 K4A 116.53(9) . . ?
C203 O25 C202 111.11(12) . . ?
C203 O25 K4B 126.4(2) . . ?
C202 O25 K4B 116.2(2) . . ?
C203 O25 K4A 114.21(9) . . ?
C202 O25 K4A 118.05(9) . . ?
C205 O26 C204 111.19(13) . . ?
C205 O26 K4A 117.79(9) . . ?
C204 O26 K4A 116.13(10) . . ?
C205 O26 K4B 117.57(19) . . ?
C204 O26 K4B 104.6(2) . . ?
C206 O27 C207 111.57(12) . . ?
C206 O27 K4A 107.23(8) . . ?
C207 O27 K4A 115.05(9) . . ?
C206 O27 K4B 116.57(18) . . ?
C207 O27 K4B 117.83(18) . . ?
O22 C197 C198 108.45(12) . . ?
O22 C197 H19D 110.0 . . ?
C198 C197 H19D 110.0 . . ?
O22 C197 H19E 110.0 . . ?
C198 C197 H19E 110.0 . . ?
H19D C197 H19E 108.4 . . ?
O23 C198 C197 108.80(13) . . ?
O23 C198 K4B 38.30(16) . . ?
C197 C198 K4B 79.00(16) . . ?
O23 C198 H19F 109.9 . . ?
C197 C198 H19F 109.9 . . ?
K4B C198 H19F 145.0 . . ?
O23 C198 H19G 109.9 . . ?
C197 C198 H19G 109.9 . . ?
K4B C198 H19G 99.3 . . ?
H19F C198 H19G 108.3 . . ?
O23 C199 C200 108.04(13) . . ?
O23 C199 K4B 43.37(16) . . ?
C200 C199 K4B 75.81(17) . . ?
O23 C199 H19H 110.1 . . ?
C200 C199 H19H 110.1 . . ?
K4B C199 H19H 95.6 . . ?
O23 C199 H19I 110.1 . . ?
C200 C199 H19I 110.1 . . ?
K4B C199 H19I 150.5 . . ?
H19H C199 H19I 108.4 . . ?
O24 C200 C199 107.92(13) . . ?
O24 C200 K4B 45.69(16) . . ?
C199 C200 K4B 78.74(17) . . ?
O24 C200 H20D 110.1 . . ?
C199 C200 H20D 110.1 . . ?
K4B C200 H20D 88.9 . . ?
O24 C200 H20E 110.1 . . ?
C199 C200 H20E 110.1 . . ?
K4B C200 H20E 155.2 . . ?
H20D C200 H20E 108.4 . . ?
O24 C201 C202 108.82(12) . . ?
O24 C201 K4B 46.66(16) . . ?
C202 C201 K4B 84.16(17) . . ?
O24 C201 H20F 109.9 . . ?
C202 C201 H20F 109.9 . . ?
K4B C201 H20F 156.5 . . ?
O24 C201 H20G 109.9 . . ?
C202 C201 H20G 109.9 . . ?
K4B C201 H20G 82.9 . . ?
H20F C201 H20G 108.3 . . ?
O25 C202 C201 107.91(12) . . ?
O25 C202 K4B 42.40(15) . . ?
C201 C202 K4B 70.85(16) . . ?
O25 C202 H20H 110.1 . . ?
C201 C202 H20H 110.1 . . ?
K4B C202 H20H 143.5 . . ?
O25 C202 H20I 110.1 . . ?
C201 C202 H20I 110.1 . . ?
K4B C202 H20I 104.8 . . ?
H20H C202 H20I 108.4 . . ?
O25 C203 C204 108.46(14) . . ?
O25 C203 H20J 110.0 . . ?
C204 C203 H20J 110.0 . . ?
O25 C203 H20K 110.0 . . ?
C204 C203 H20K 110.0 . . ?
H20J C203 H20K 108.4 . . ?
O26 C204 C203 109.40(14) . . ?
O26 C204 H20L 109.8 . . ?
C203 C204 H20L 109.8 . . ?
O26 C204 H20M 109.8 . . ?
C203 C204 H20M 109.8 . . ?
H20L C204 H20M 108.2 . . ?
O26 C205 C206 109.34(13) . . ?
O26 C205 H20N 109.8 . . ?
C206 C205 H20N 109.8 . . ?
O26 C205 H20O 109.8 . . ?
C206 C205 H20O 109.8 . . ?
H20N C205 H20O 108.3 . . ?
O27 C206 C205 107.96(14) . . ?
O27 C206 K4A 50.03(7) . . ?
C205 C206 K4A 81.03(9) . . ?
O27 C206 H20P 110.1 . . ?
C205 C206 H20P 110.1 . . ?
K4A C206 H20P 160.1 . . ?
O27 C206 H20Q 110.1 . . ?
C205 C206 H20Q 110.1 . . ?
K4A C206 H20Q 81.6 . . ?
H20P C206 H20Q 108.4 . . ?
O27 C207 C208 108.79(12) . . ?
O27 C207 H20R 109.9 . . ?
C208 C207 H20R 109.9 . . ?
O27 C207 H20S 109.9 . . ?
C208 C207 H20S 109.9 . . ?
H20R C207 H20S 108.3 . . ?
O22 C208 C207 107.53(12) . . ?
O22 C208 H20T 110.2 . . ?
C207 C208 H20T 110.2 . . ?
O22 C208 H20U 110.2 . . ?
C207 C208 H20U 110.2 . . ?
H20T C208 H20U 108.5 . . ?
C209 O28 C211 112.83(16) . . ?
O28 C209 C210 108.41(16) . . ?
O28 C209 K4B 154.4(2) . . ?
C210 C209 K4B 93.5(2) . . ?
O28 C209 H20V 110.0 . . ?
C210 C209 H20V 110.0 . . ?
K4B C209 H20V 72.9 . . ?
O28 C209 H20W 110.0 . . ?
C210 C209 H20W 110.0 . . ?
K4B C209 H20W 48.0 . . ?
H20V C209 H20W 108.4 . . ?
C209 C210 K4B 59.1(2) . . ?
C209 C210 H21D 109.5 . . ?
K4B C210 H21D 51.2 . . ?
C209 C210 H21E 109.5 . . ?
K4B C210 H21E 116.9 . . ?
H21D C210 H21E 109.5 . . ?
C209 C210 H21F 109.5 . . ?
K4B C210 H21F 133.4 . . ?
H21D C210 H21F 109.5 . . ?
H21E C210 H21F 109.5 . . ?
O28 C211 C212 109.10(18) . . ?
O28 C211 H21G 109.9 . . ?
C212 C211 H21G 109.9 . . ?
O28 C211 H21H 109.9 . . ?
C212 C211 H21H 109.9 . . ?
H21G C211 H21H 108.3 . . ?
C211 C212 H21I 109.5 . . ?
C211 C212 H21J 109.5 . . ?
H21I C212 H21J 109.5 . . ?
C211 C212 H21K 109.5 . . ?
H21I C212 H21K 109.5 . . ?
H21J C212 H21K 109.5 . . ?
C213 O29 C215 112.88(16) . . ?
O29 C213 C214 110.11(19) . . ?
O29 C213 H21L 109.6 . . ?
C214 C213 H21L 109.6 . . ?
O29 C213 H21M 109.6 . . ?
C214 C213 H21M 109.6 . . ?
H21L C213 H21M 108.2 . . ?
C213 C214 H21N 109.5 . . ?
C213 C214 H21O 109.5 . . ?
H21N C214 H21O 109.5 . . ?
C213 C214 H21P 109.5 . . ?
H21N C214 H21P 109.5 . . ?
H21O C214 H21P 109.5 . . ?
O29 C215 C216 109.72(18) . . ?
O29 C215 H21Q 109.7 . . ?
C216 C215 H21Q 109.7 . . ?
O29 C215 H21R 109.7 . . ?
C216 C215 H21R 109.7 . . ?
H21Q C215 H21R 108.2 . . ?
C215 C216 H21S 109.5 . . ?
C215 C216 H21T 109.5 . . ?
H21S C216 H21T 109.5 . . ?
C215 C216 H21U 109.5 . . ?
H21S C216 H21U 109.5 . . ?
H21T C216 H21U 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si4 N1 C23 -9.69(8) . . . . ?
Si1 Si4 N1 C23 -115.33(7) . . . . ?
N2 Si4 N1 C30B -158.8(9) . . . . ?
Si1 Si4 N1 C30B 95.6(9) . . . . ?
C23 Si4 N1 C30B -149.1(9) . . . . ?
N2 Si4 N1 C30A -171.0(2) . . . . ?
Si1 Si4 N1 C30A 83.34(19) . . . . ?
C23 Si4 N1 C30A -161.3(2) . . . . ?
N1 Si4 N2 C23 9.68(8) . . . . ?
Si1 Si4 N2 C23 112.52(7) . . . . ?
N1 Si4 N2 C34 170.58(15) . . . . ?
Si1 Si4 N2 C34 -86.58(14) . . . . ?
C23 Si4 N2 C34 160.90(18) . . . . ?
C4 Si1 C1 C2 1.22(9) . . . . ?
Si4 Si1 C1 C2 -178.39(6) . . . . ?
C4 Si1 C1 Si2 -175.84(8) . . . . ?
Si4 Si1 C1 Si2 4.55(10) . . . . ?
C17 Si2 C1 C2 -136.99(11) . . . . ?
C18 Si2 C1 C2 105.24(12) . . . . ?
C19 Si2 C1 C2 -17.72(13) . . . . ?
C17 Si2 C1 Si1 39.38(10) . . . . ?
C18 Si2 C1 Si1 -78.39(9) . . . . ?
C19 Si2 C1 Si1 158.65(8) . . . . ?
Si1 C1 C2 C3 -1.89(13) . . . . ?
Si2 C1 C2 C3 175.10(9) . . . . ?
Si1 C1 C2 C5 175.26(9) . . . . ?
Si2 C1 C2 C5 -7.75(18) . . . . ?
C1 C2 C3 C4 1.88(16) . . . . ?
C5 C2 C3 C4 -175.43(10) . . . . ?
C1 C2 C3 C11 177.87(11) . . . . ?
C5 C2 C3 C11 0.56(17) . . . . ?
C2 C3 C4 Si1 -0.77(13) . . . . ?
C11 C3 C4 Si1 -176.72(9) . . . . ?
C2 C3 C4 Si3 176.61(9) . . . . ?
C11 C3 C4 Si3 0.65(17) . . . . ?
C1 Si1 C4 C3 -0.31(9) . . . . ?
Si4 Si1 C4 C3 179.14(6) . . . . ?
C1 Si1 C4 Si3 -177.67(8) . . . . ?
Si4 Si1 C4 Si3 1.77(13) . . . . ?
C20 Si3 C4 C3 -159.68(12) . . . . ?
C22 Si3 C4 C3 82.31(12) . . . . ?
C21 Si3 C4 C3 -39.22(13) . . . . ?
C20 Si3 C4 Si1 17.11(11) . . . . ?
C22 Si3 C4 Si1 -100.91(9) . . . . ?
C21 Si3 C4 Si1 137.57(8) . . . . ?
C3 C2 C5 C6 120.21(13) . . . . ?
C1 C2 C5 C6 -56.87(17) . . . . ?
C3 C2 C5 C10 -56.31(16) . . . . ?
C1 C2 C5 C10 126.61(13) . . . . ?
C10 C5 C6 C7 0.84(18) . . . . ?
C2 C5 C6 C7 -175.82(12) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C8 C9 C10 C5 1.4(2) . . . . ?
C6 C5 C10 C9 -1.65(19) . . . . ?
C2 C5 C10 C9 175.00(12) . . . . ?
C4 C3 C11 C12 108.78(14) . . . . ?
C2 C3 C11 C12 -67.04(16) . . . . ?
C4 C3 C11 C16 -71.61(17) . . . . ?
C2 C3 C11 C16 112.58(14) . . . . ?
C16 C11 C12 C13 0.2(2) . . . . ?
C3 C11 C12 C13 179.80(13) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C13 C14 C15 0.8(2) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C11 -0.1(2) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
C3 C11 C16 C15 -179.38(13) . . . . ?
C1 Si2 C18 K4A 134.21(5) . . . . ?
C17 Si2 C18 K4A 12.04(8) . . . . ?
C19 Si2 C18 K4A -97.70(7) . . . . ?
C30B N1 C23 N2 159.1(9) . . . . ?
C30A N1 C23 N2 175.4(2) . . . . ?
Si4 N1 C23 N2 13.19(11) . . . . ?
C30B N1 C23 C24 -13.5(9) . . . . ?
C30A N1 C23 C24 2.8(3) . . . . ?
Si4 N1 C23 C24 -159.46(12) . . . . ?
C30B N1 C23 Si4 145.9(9) . . . . ?
C30A N1 C23 Si4 162.3(2) . . . . ?
C34 N2 C23 N1 -175.69(14) . . . . ?
Si4 N2 C23 N1 -13.20(11) . . . . ?
C34 N2 C23 C24 -3.2(2) . . . . ?
Si4 N2 C23 C24 159.26(13) . . . . ?
C34 N2 C23 Si4 -162.50(17) . . . . ?
N1 C23 C24 C29 85.3(2) . . . . ?
N2 C23 C24 C29 -85.62(19) . . . . ?
Si4 C23 C24 C29 2.9(5) . . . . ?
N1 C23 C24 C25 -93.33(19) . . . . ?
N2 C23 C24 C25 95.7(2) . . . . ?
Si4 C23 C24 C25 -175.8(3) . . . . ?
C29 C24 C25 C26 -1.6(3) . . . . ?
C23 C24 C25 C26 177.09(18) . . . . ?
C24 C25 C26 C27 1.0(3) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C25 C24 C29 C28 0.9(3) . . . . ?
C23 C24 C29 C28 -177.79(16) . . . . ?
C27 C28 C29 C24 0.4(3) . . . . ?
C23 N1 C30A C31A 153.41(18) . . . . ?
Si4 N1 C30A C31A -51.7(3) . . . . ?
C23 N1 C30A C33A -88.0(3) . . . . ?
Si4 N1 C30A C33A 66.9(2) . . . . ?
C23 N1 C30A C32A 34.4(3) . . . . ?
Si4 N1 C30A C32A -170.72(13) . . . . ?
C23 N1 C30B C32B -30.0(19) . . . . ?
Si4 N1 C30B C32B 106.0(16) . . . . ?
C23 N1 C30B C31B 94.8(13) . . . . ?
Si4 N1 C30B C31B -129.2(9) . . . . ?
C23 N1 C30B C33B -156.9(7) . . . . ?
Si4 N1 C30B C33B -20.9(14) . . . . ?
C23 N2 C34 C36 -63.6(2) . . . . ?
Si4 N2 C34 C36 141.68(17) . . . . ?
C23 N2 C34 C37 60.8(2) . . . . ?
Si4 N2 C34 C37 -93.9(2) . . . . ?
C23 N2 C34 C35 178.00(18) . . . . ?
Si4 N2 C34 C35 23.3(2) . . . . ?
N4 Si8 N3 C60 -8.50(8) . . . . ?
Si5 Si8 N3 C60 -112.30(7) . . . . ?
N4 Si8 N3 C67 -166.79(14) . . . . ?
Si5 Si8 N3 C67 89.41(13) . . . . ?
C60 Si8 N3 C67 -158.29(17) . . . . ?
N3 Si8 N4 C60 8.50(8) . . . . ?
Si5 Si8 N4 C60 111.27(7) . . . . ?
N3 Si8 N4 C71 -177.40(15) . . . . ?
Si5 Si8 N4 C71 -74.64(14) . . . . ?
C60 Si8 N4 C71 174.10(19) . . . . ?
C41 Si5 C38 C39 -0.31(9) . . . . ?
Si8 Si5 C38 C39 177.34(6) . . . . ?
C41 Si5 C38 Si6 -174.32(8) . . . . ?
Si8 Si5 C38 Si6 3.33(9) . . . . ?
C54 Si6 C38 C39 -119.41(12) . . . . ?
C55 Si6 C38 C39 124.03(12) . . . . ?
C56 Si6 C38 C39 2.63(14) . . . . ?
C54 Si6 C38 Si5 52.85(9) . . . . ?
C55 Si6 C38 Si5 -63.71(9) . . . . ?
C56 Si6 C38 Si5 174.89(7) . . . . ?
Si5 C38 C39 C40 1.26(13) . . . . ?
Si6 C38 C39 C40 174.57(9) . . . . ?
Si5 C38 C39 C42 -177.27(9) . . . . ?
Si6 C38 C39 C42 -3.97(18) . . . . ?
C38 C39 C40 C41 -1.96(16) . . . . ?
C42 C39 C40 C41 176.58(11) . . . . ?
C38 C39 C40 C48 173.51(11) . . . . ?
C42 C39 C40 C48 -7.95(18) . . . . ?
C39 C40 C41 Si5 1.52(13) . . . . ?
C48 C40 C41 Si5 -174.07(9) . . . . ?
C39 C40 C41 Si7 -170.56(9) . . . . ?
C48 C40 C41 Si7 13.85(18) . . . . ?
C38 Si5 C41 C40 -0.64(9) . . . . ?
Si8 Si5 C41 C40 -177.11(6) . . . . ?
C38 Si5 C41 Si7 171.58(8) . . . . ?
Si8 Si5 C41 Si7 -4.89(14) . . . . ?
C57 Si7 C41 C40 155.64(12) . . . . ?
C59 Si7 C41 C40 37.34(14) . . . . ?
C58 Si7 C41 C40 -85.17(13) . . . . ?
C57 Si7 C41 Si5 -14.79(11) . . . . ?
C59 Si7 C41 Si5 -133.08(9) . . . . ?
C58 Si7 C41 Si5 104.40(10) . . . . ?
C40 C39 C42 C43 107.60(14) . . . . ?
C38 C39 C42 C43 -73.94(16) . . . . ?
C40 C39 C42 C47 -75.59(16) . . . . ?
C38 C39 C42 C47 102.88(14) . . . . ?
C47 C42 C43 C44 -2.6(2) . . . . ?
C39 C42 C43 C44 174.33(13) . . . . ?
C42 C43 C44 C45 1.1(2) . . . . ?
C43 C44 C45 C46 1.0(2) . . . . ?
C44 C45 C46 C47 -1.4(2) . . . . ?
C45 C46 C47 C42 -0.2(2) . . . . ?
C43 C42 C47 C46 2.2(2) . . . . ?
C39 C42 C47 C46 -174.78(13) . . . . ?
C39 C40 C48 C49 -106.93(15) . . . . ?
C41 C40 C48 C49 68.41(17) . . . . ?
C39 C40 C48 C53 75.82(17) . . . . ?
C41 C40 C48 C53 -108.84(15) . . . . ?
C53 C48 C49 C50 0.9(2) . . . . ?
C40 C48 C49 C50 -176.52(14) . . . . ?
C48 C49 C50 C51 0.5(3) . . . . ?
C49 C50 C51 C52 -1.6(3) . . . . ?
C50 C51 C52 C53 1.1(3) . . . . ?
C51 C52 C53 C48 0.4(3) . . . . ?
C49 C48 C53 C52 -1.3(2) . . . . ?
C40 C48 C53 C52 175.99(14) . . . . ?
C71 N4 C60 N3 173.77(13) . . . . ?
Si8 N4 C60 N3 -11.59(10) . . . . ?
C71 N4 C60 C61 -13.5(2) . . . . ?
Si8 N4 C60 C61 161.10(12) . . . . ?
C71 N4 C60 Si8 -174.65(17) . . . . ?
C67 N3 C60 N4 170.52(13) . . . . ?
Si8 N3 C60 N4 11.54(10) . . . . ?
C67 N3 C60 C61 -2.3(2) . . . . ?
Si8 N3 C60 C61 -161.24(12) . . . . ?
C67 N3 C60 Si8 158.98(17) . . . . ?
N4 C60 C61 C62 98.06(18) . . . . ?
N3 C60 C61 C62 -90.74(19) . . . . ?
Si8 C60 C61 C62 -175.2(3) . . . . ?
N4 C60 C61 C66 -83.52(19) . . . . ?
N3 C60 C61 C66 87.68(18) . . . . ?
Si8 C60 C61 C66 3.2(5) . . . . ?
C66 C61 C62 C63 -1.2(2) . . . . ?
C60 C61 C62 C63 177.24(14) . . . . ?
C61 C62 C63 C64 0.5(2) . . . . ?
C62 C63 C64 C65 0.8(3) . . . . ?
C63 C64 C65 C66 -1.3(3) . . . . ?
C64 C65 C66 C61 0.5(3) . . . . ?
C62 C61 C66 C65 0.7(2) . . . . ?
C60 C61 C66 C65 -177.77(15) . . . . ?
C60 N3 C67 C69 43.6(2) . . . . ?
Si8 N3 C67 C69 -165.80(11) . . . . ?
C60 N3 C67 C68 163.39(14) . . . . ?
Si8 N3 C67 C68 -46.02(18) . . . . ?
C60 N3 C67 C70 -79.25(18) . . . . ?
Si8 N3 C67 C70 71.33(16) . . . . ?
C60 N4 C71 C74 55.7(2) . . . . ?
Si8 N4 C71 C74 -116.44(15) . . . . ?
C60 N4 C71 C73 -66.85(19) . . . . ?
Si8 N4 C71 C73 120.98(14) . . . . ?
C60 N4 C71 C72 174.26(15) . . . . ?
Si8 N4 C71 C72 2.1(2) . . . . ?
N6 Si12 N5 C97 -6.62(8) . . . . ?
Si9 Si12 N5 C97 -108.34(7) . . . . ?
N6 Si12 N5 C104 -170.51(15) . . . . ?
C97 Si12 N5 C104 -163.89(18) . . . . ?
Si9 Si12 N5 C104 87.77(14) . . . . ?
N5 Si12 N6 C97 6.63(8) . . . . ?
Si9 Si12 N6 C97 111.17(8) . . . . ?
N5 Si12 N6 C108 177.56(16) . . . . ?
C97 Si12 N6 C108 170.9(2) . . . . ?
Si9 Si12 N6 C108 -77.91(15) . . . . ?
C78 Si9 C75 C76 -1.37(9) . . . . ?
Si12 Si9 C75 C76 -174.23(6) . . . . ?
C78 Si9 C75 Si10 171.02(8) . . . . ?
Si12 Si9 C75 Si10 -1.84(9) . . . . ?
C91 Si10 C75 C76 -125.13(12) . . . . ?
C92 Si10 C75 C76 117.76(12) . . . . ?
C93 Si10 C75 C76 -5.26(14) . . . . ?
C91 Si10 C75 Si9 64.63(9) . . . . ?
C92 Si10 C75 Si9 -52.48(9) . . . . ?
C93 Si10 C75 Si9 -175.50(7) . . . . ?
Si9 C75 C76 C77 0.42(12) . . . . ?
Si10 C75 C76 C77 -171.14(9) . . . . ?
Si9 C75 C76 C79 173.20(9) . . . . ?
Si10 C75 C76 C79 1.63(18) . . . . ?
C75 C76 C77 C78 1.15(16) . . . . ?
C79 C76 C77 C78 -171.89(11) . . . . ?
C75 C76 C77 C85 -173.56(11) . . . . ?
C79 C76 C77 C85 13.40(17) . . . . ?
C76 C77 C78 Si9 -2.05(13) . . . . ?
C85 C77 C78 Si9 172.65(9) . . . . ?
C76 C77 C78 Si11 -176.09(9) . . . . ?
C85 C77 C78 Si11 -1.38(18) . . . . ?
C75 Si9 C78 C77 1.92(9) . . . . ?
Si12 Si9 C78 C77 171.46(6) . . . . ?
C75 Si9 C78 Si11 175.88(9) . . . . ?
Si12 Si9 C78 Si11 -14.58(14) . . . . ?
C94 Si11 C78 C77 168.18(14) . . . . ?
C96 Si11 C78 C77 50.28(14) . . . . ?
C95 Si11 C78 C77 -73.20(14) . . . . ?
C94 Si11 C78 Si9 -4.50(14) . . . . ?
C96 Si11 C78 Si9 -122.40(10) . . . . ?
C95 Si11 C78 Si9 114.12(11) . . . . ?
C77 C76 C79 C80 -123.37(13) . . . . ?
C75 C76 C79 C80 64.10(17) . . . . ?
C77 C76 C79 C84 58.81(16) . . . . ?
C75 C76 C79 C84 -113.72(14) . . . . ?
C84 C79 C80 C81 3.9(2) . . . . ?
C76 C79 C80 C81 -173.93(13) . . . . ?
C79 C80 C81 C82 -0.1(2) . . . . ?
C80 C81 C82 C83 -3.5(2) . . . . ?
C81 C82 C83 C84 3.1(2) . . . . ?
C82 C83 C84 C79 0.9(2) . . . . ?
C80 C79 C84 C83 -4.3(2) . . . . ?
C76 C79 C84 C83 173.61(13) . . . . ?
C76 C77 C85 C90 68.04(16) . . . . ?
C78 C77 C85 C90 -106.46(15) . . . . ?
C76 C77 C85 C86 -115.17(14) . . . . ?
C78 C77 C85 C86 70.32(17) . . . . ?
C90 C85 C86 C87 1.2(2) . . . . ?
C77 C85 C86 C87 -175.73(13) . . . . ?
C85 C86 C87 C88 0.1(2) . . . . ?
C86 C87 C88 C89 -0.9(2) . . . . ?
C86 C87 C88 K3 -114.54(16) . . . 1_545 ?
C87 C88 C89 C90 0.3(2) . . . . ?
K3 C88 C89 C90 143.02(14) 1_545 . . . ?
C86 C85 C90 C89 -1.8(2) . . . . ?
C77 C85 C90 C89 175.12(13) . . . . ?
C88 C89 C90 C85 1.1(2) . . . . ?
C108 N6 C97 N5 179.42(15) . . . . ?
Si12 N6 C97 N5 -8.99(10) . . . . ?
C108 N6 C97 C98 -4.5(2) . . . . ?
Si12 N6 C97 C98 167.11(12) . . . . ?
C108 N6 C97 Si12 -171.58(19) . . . . ?
C104 N5 C97 N6 173.91(14) . . . . ?
Si12 N5 C97 N6 9.00(11) . . . . ?
C104 N5 C97 C98 -2.2(2) . . . . ?
Si12 N5 C97 C98 -167.07(12) . . . . ?
C104 N5 C97 Si12 164.91(17) . . . . ?
N6 C97 C98 C103 -94.5(2) . . . . ?
N5 C97 C98 C103 80.7(2) . . . . ?
Si12 C97 C98 C103 -8.8(7) . . . . ?
N6 C97 C98 C99 85.57(19) . . . . ?
N5 C97 C98 C99 -99.20(18) . . . . ?
Si12 C97 C98 C99 171.3(5) . . . . ?
C103 C98 C99 C100 1.8(3) . . . . ?
C97 C98 C99 C100 -178.29(16) . . . . ?
C98 C99 C100 C101 -0.8(3) . . . . ?
C99 C100 C101 C102 -0.6(3) . . . . ?
C100 C101 C102 C103 1.1(3) . . . . ?
C99 C98 C103 C102 -1.3(3) . . . . ?
C97 C98 C103 C102 178.80(18) . . . . ?
C101 C102 C103 C98 -0.2(3) . . . . ?
C97 N5 C104 C106 60.0(3) . . . . ?
Si12 N5 C104 C106 -141.4(2) . . . . ?
C97 N5 C104 C105 -177.3(2) . . . . ?
Si12 N5 C104 C105 -18.8(2) . . . . ?
C97 N5 C104 C107 -62.7(2) . . . . ?
Si12 N5 C104 C107 95.85(19) . . . . ?
C97 N6 C108 C110 -78.8(2) . . . . ?
Si12 N6 C108 C110 113.3(2) . . . . ?
C97 N6 C108 C109 163.04(19) . . . . ?
Si12 N6 C108 C109 -4.9(2) . . . . ?
C97 N6 C108 C111 44.8(2) . . . . ?
Si12 N6 C108 C111 -123.15(17) . . . . ?
N8 Si16 N7 C134 8.74(8) . . . . ?
Si13 Si16 N7 C134 111.62(7) . . . . ?
N8 Si16 N7 C141 173.54(14) . . . . ?
Si13 Si16 N7 C141 -83.59(12) . . . . ?
C134 Si16 N7 C141 164.79(17) . . . . ?
N7 Si16 N8 C134 -8.72(8) . . . . ?
Si13 Si16 N8 C134 -111.00(7) . . . . ?
N7 Si16 N8 C145 -163.12(14) . . . . ?
Si13 Si16 N8 C145 94.60(12) . . . . ?
C134 Si16 N8 C145 -154.40(17) . . . . ?
C115 Si13 C112 C113 -1.46(9) . . . . ?
Si16 Si13 C112 C113 179.89(6) . . . . ?
C115 Si13 C112 Si14 175.23(7) . . . . ?
Si16 Si13 C112 Si14 -3.42(10) . . . . ?
C128 Si14 C112 C113 133.77(11) . . . . ?
C129 Si14 C112 C113 -108.71(12) . . . . ?
C130 Si14 C112 C113 13.67(13) . . . . ?
C128 Si14 C112 Si13 -42.10(10) . . . . ?
C129 Si14 C112 Si13 75.43(9) . . . . ?
C130 Si14 C112 Si13 -162.19(7) . . . . ?
Si13 C112 C113 C114 1.93(12) . . . . ?
Si14 C112 C113 C114 -174.58(9) . . . . ?
Si13 C112 C113 C116 -175.90(9) . . . . ?
Si14 C112 C113 C116 7.59(17) . . . . ?
C112 C113 C114 C115 -1.62(15) . . . . ?
C116 C113 C114 C115 176.33(10) . . . . ?
C112 C113 C114 C122 -177.01(10) . . . . ?
C116 C113 C114 C122 0.94(16) . . . . ?
C113 C114 C115 Si13 0.36(12) . . . . ?
C122 C114 C115 Si13 175.73(9) . . . . ?
C113 C114 C115 Si15 -174.89(9) . . . . ?
C122 C114 C115 Si15 0.47(17) . . . . ?
C112 Si13 C115 C114 0.67(9) . . . . ?
Si16 Si13 C115 C114 178.82(6) . . . . ?
C112 Si13 C115 Si15 175.90(8) . . . . ?
Si16 Si13 C115 Si15 -5.95(13) . . . . ?
C131 Si15 C115 C114 155.46(11) . . . . ?
C132 Si15 C115 C114 35.91(13) . . . . ?
C133 Si15 C115 C114 -85.71(12) . . . . ?
C131 Si15 C115 Si13 -18.73(10) . . . . ?
C132 Si15 C115 Si13 -138.28(8) . . . . ?
C133 Si15 C115 Si13 100.10(9) . . . . ?
C114 C113 C116 C117 -119.18(13) . . . . ?
C112 C113 C116 C117 58.58(16) . . . . ?
C114 C113 C116 C121 57.48(16) . . . . ?
C112 C113 C116 C121 -124.75(13) . . . . ?
C121 C116 C117 C118 -0.77(18) . . . . ?
C113 C116 C117 C118 176.03(11) . . . . ?
C116 C117 C118 C119 -0.1(2) . . . . ?
C117 C118 C119 C120 0.4(2) . . . . ?
C118 C119 C120 C121 0.2(2) . . . . ?
C119 C120 C121 C116 -1.1(2) . . . . ?
C117 C116 C121 C120 1.39(18) . . . . ?
C113 C116 C121 C120 -175.41(12) . . . . ?
C113 C114 C122 C127 -115.21(14) . . . . ?
C115 C114 C122 C127 69.59(16) . . . . ?
C113 C114 C122 C123 66.05(16) . . . . ?
C115 C114 C122 C123 -109.14(14) . . . . ?
C127 C122 C123 C124 -0.6(2) . . . . ?
C114 C122 C123 C124 178.19(12) . . . . ?
C122 C123 C124 C125 1.0(2) . . . . ?
C123 C124 C125 C126 -0.7(2) . . . . ?
C124 C125 C126 C127 0.0(2) . . . . ?
C125 C126 C127 C122 0.4(2) . . . . ?
C123 C122 C127 C126 -0.1(2) . . . . ?
C114 C122 C127 C126 -178.87(13) . . . . ?
C141 N7 C134 N8 -177.17(13) . . . . ?
Si16 N7 C134 N8 -11.90(10) . . . . ?
C141 N7 C134 C135 -2.0(2) . . . . ?
Si16 N7 C134 C135 163.23(12) . . . . ?
C141 N7 C134 Si16 -165.27(17) . . . . ?
C145 N8 C134 N7 167.40(13) . . . . ?
Si16 N8 C134 N7 11.86(10) . . . . ?
C145 N8 C134 C135 -7.6(2) . . . . ?
Si16 N8 C134 C135 -163.12(12) . . . . ?
C145 N8 C134 Si16 155.54(17) . . . . ?
N7 C134 C135 C140 -75.75(18) . . . . ?
N8 C134 C135 C140 98.25(18) . . . . ?
Si16 C134 C135 C140 6.2(5) . . . . ?
N7 C134 C135 C136 101.24(17) . . . . ?
N8 C134 C135 C136 -84.77(18) . . . . ?
Si16 C134 C135 C136 -176.9(4) . . . . ?
C140 C135 C136 C137 1.3(2) . . . . ?
C134 C135 C136 C137 -175.68(14) . . . . ?
C135 C136 C137 C138 0.0(2) . . . . ?
C136 C137 C138 C139 -1.3(2) . . . . ?
C137 C138 C139 C140 1.2(3) . . . . ?
C138 C139 C140 C135 0.1(2) . . . . ?
C136 C135 C140 C139 -1.3(2) . . . . ?
C134 C135 C140 C139 175.68(14) . . . . ?
C134 N7 C141 C142 -155.17(14) . . . . ?
Si16 N7 C141 C142 45.48(17) . . . . ?
C134 N7 C141 C144 87.19(18) . . . . ?
Si16 N7 C141 C144 -72.16(16) . . . . ?
C134 N7 C141 C143 -36.6(2) . . . . ?
Si16 N7 C141 C143 164.04(11) . . . . ?
C134 N8 C145 C147 61.72(19) . . . . ?
Si16 N8 C145 C147 -152.53(12) . . . . ?
C134 N8 C145 C146 -179.33(15) . . . . ?
Si16 N8 C145 C146 -33.58(19) . . . . ?
C134 N8 C145 C148 -60.8(2) . . . . ?
Si16 N8 C145 C148 84.92(16) . . . . ?
C160 O1 C149 C150 179.13(14) . . . . ?
K1B O1 C149 C150 -46.0(3) . . . . ?
K1A O1 C149 C150 -36.30(18) . . . . ?
C151 O2 C150 C149 174.26(15) . . . . ?
K1B O2 C150 C149 -49.4(3) . . . . ?
K1A O2 C150 C149 -58.25(17) . . . . ?
O1 C149 C150 O2 62.73(19) . . . . ?
C150 O2 C151 C152 178.08(15) . . . . ?
K1B O2 C151 C152 42.4(4) . . . . ?
K1A O2 C151 C152 51.39(19) . . . . ?
C153 O3 C152 C151 -174.83(13) . . . . ?
K1A O3 C152 C151 48.73(17) . . . . ?
K1B O3 C152 C151 56.8(3) . . . . ?
O2 C151 C152 O3 -68.2(2) . . . . ?
C152 O3 C153 C154 -173.66(13) . . . . ?
K1A O3 C153 C154 -39.69(15) . . . . ?
K1B O3 C153 C154 -48.9(3) . . . . ?
C155 O4 C154 C153 172.24(12) . . . . ?
K1B O4 C154 C153 -46.8(4) . . . . ?
K1A O4 C154 C153 -55.55(13) . . . . ?
O3 C153 C154 O4 61.59(15) . . . . ?
C154 O4 C155 C156 -171.53(12) . . . . ?
K1B O4 C155 C156 46.0(3) . . . . ?
K1A O4 C155 C156 55.43(15) . . . . ?
C157 O5 C156 C155 179.46(11) . . . . ?
K1B O5 C156 C155 50.8(3) . . . . ?
K1A O5 C156 C155 41.23(15) . . . . ?
O4 C155 C156 O5 -64.30(15) . . . . ?
C156 O5 C157 C158 175.11(11) . . . . ?
K1B O5 C157 C158 -55.0(3) . . . . ?
K1A O5 C157 C158 -46.85(13) . . . . ?
C159 O6 C158 C157 -178.89(12) . . . . ?
K1B O6 C158 C157 -41.7(4) . . . . ?
K1A O6 C158 C157 -50.92(14) . . . . ?
O5 C157 C158 O6 64.34(14) . . . . ?
C158 O6 C159 C160 -172.62(12) . . . . ?
K1B O6 C159 C160 49.3(3) . . . . ?
K1A O6 C159 C160 57.46(14) . . . . ?
C149 O1 C160 C159 179.93(13) . . . . ?
K1B O1 C160 C159 45.0(4) . . . . ?
K1A O1 C160 C159 35.82(17) . . . . ?
O6 C159 C160 O1 -62.07(16) . . . . ?
C163 O7 C161 C162 -77.4(2) . . . . ?
K1A O7 C161 C162 93.04(19) . . . . ?
K1B O7 C161 C162 92.59(19) . . . . ?
C161 O7 C163 C164 176.31(18) . . . . ?
K1A O7 C163 C164 5.8(2) . . . . ?
K1B O7 C163 C164 6.8(3) . . . . ?
C176 O8A C165 C166 89.2(4) . . . . ?
K2 O8A C165 C166 -33.7(5) . . . . ?
C17F O8B C16E C166 172.2(7) . . . . ?
K2 O8B C16E C166 -64.6(10) . . . . ?
C17F O8B C16E K2 -123.2(5) . . . . ?
O8B C16E C166 O9 68.8(10) . . . . ?
K2 C16E C166 O9 24.3(5) . . . . ?
C167 O9 C166 C16E -176.9(8) . . . . ?
K2 O9 C166 C16E -35.4(8) . . . . ?
C167 O9 C166 C165 175.7(3) . . . . ?
K2 O9 C166 C165 -42.8(3) . . . . ?
O8A C165 C166 O9 52.1(4) . . . . ?
C166 O9 C167 C168 -178.87(14) . . . . ?
K2 O9 C167 C168 40.70(16) . . . . ?
C169 O10 C168 C167 -176.17(14) . . . . ?
K2 O10 C168 C167 56.06(14) . . . . ?
O9 C167 C168 O10 -63.92(17) . . . . ?
C168 O10 C169 C170 178.01(14) . . . . ?
K2 O10 C169 C170 -54.32(15) . . . . ?
C171 O11 C170 C169 179.63(14) . . . . ?
K2 O11 C170 C169 -42.13(18) . . . . ?
O10 C169 C170 O11 63.36(19) . . . . ?
C170 O11 C171 C172 -169.69(15) . . . . ?
K2 O11 C171 C172 49.90(16) . . . . ?
C173 O12 C172 C171 -83.63(17) . . . . ?
K2 O12 C172 C171 40.02(16) . . . . ?
O11 C171 C172 O12 -60.99(19) . . . . ?
C172 O12 C173 C174 -173.05(14) . . . . ?
K2 O12 C173 C174 60.46(15) . . . . ?
C172 O12 C173 K2 126.50(13) . . . . ?
C175 O13 C174 C173 -168.05(16) . . . . ?
K2 O13 C174 C173 28.06(19) . . . . ?
O12 C173 C174 O13 -60.16(19) . . . . ?
K2 C173 C174 O13 -18.38(13) . . . . ?
C174 O13 C175 C17F -156.4(3) . . . . ?
K2 O13 C175 C17F 7.0(4) . . . . ?
C174 O13 C175 C176 175.4(2) . . . . ?
K2 O13 C175 C176 -21.2(3) . . . . ?
C165 O8A C176 C175 175.4(3) . . . . ?
K2 O8A C176 C175 -57.6(3) . . . . ?
O13 C175 C176 O8A 54.0(3) . . . . ?
O13 C175 C17F O8B -42.3(6) . . . . ?
C16E O8B C17F C175 175.2(7) . . . . ?
K2 O8B C17F C175 55.4(5) . . . . ?
C179 O14A C177 C178 172.7(3) . . . . ?
K2 O14A C177 C178 1.6(5) . . . . ?
C17I O14B C17G C17H -177.0(4) . . . . ?
K2 O14B C17G C17H 29.0(5) . . . . ?
C177 O14A C179 C180 178.0(3) . . . . ?
K2 O14A C179 C180 -9.2(4) . . . . ?
C17G O14B C17I C18J -80.7(5) . . . . ?
K2 O14B C17I C18J 79.7(5) . . . . ?
C17G O14B C17I K2 -160.4(4) . . . . ?
O14A C179 C180 K2 7.1(3) . . . . ?
C192 O15 C181 C182 178.68(13) . . . . ?
K3 O15 C181 C182 -39.85(15) . . . . ?
C183 O16 C182 C181 168.34(12) . . . . ?
K3 O16 C182 C181 -58.76(13) . . . . ?
C183 O16 C182 K3 -132.89(14) . . . . ?
O15 C181 C182 O16 65.31(16) . . . . ?
O15 C181 C182 K3 27.55(11) . . . . ?
C182 O16 C183 C184 -174.86(13) . . . . ?
K3 O16 C183 C184 53.05(14) . . . . ?
C185 O17 C184 C183 -179.76(12) . . . . ?
K3 O17 C184 C183 46.09(14) . . . . ?
O16 C183 C184 O17 -65.98(16) . . . . ?
C184 O17 C185 C186 179.35(12) . . . . ?
K3 O17 C185 C186 -47.62(14) . . . . ?
C187 O18 C186 C185 -175.72(14) . . . . ?
K3 O18 C186 C185 -49.42(16) . . . . ?
O17 C185 C186 O18 64.17(17) . . . . ?
C186 O18 C187 C188 -170.43(14) . . . . ?
K3 O18 C187 C188 60.83(15) . . . . ?
C189 O19 C188 C187 173.76(15) . . . . ?
K3 O19 C188 C187 35.15(19) . . . . ?
O18 C187 C188 O19 -64.83(19) . . . . ?
C188 O19 C189 C190 175.15(14) . . . . ?
K3 O19 C189 C190 -46.12(15) . . . . ?
C191 O20 C190 C189 177.16(12) . . . . ?
K3 O20 C190 C189 -50.76(14) . . . . ?
O19 C189 C190 O20 64.22(16) . . . . ?
C190 O20 C191 C192 -177.61(12) . . . . ?
K3 O20 C191 C192 51.21(14) . . . . ?
C181 O15 C192 C191 -177.14(13) . . . . ?
K3 O15 C192 C191 43.15(15) . . . . ?
O20 C191 C192 O15 -60.81(16) . . . . ?
C195 O21 C193 C194 176.32(16) . . . . ?
K3 O21 C193 C194 8.5(2) . . . . ?
O21 C193 C194 K3 -6.01(14) . . . . ?
C193 O21 C195 C196 78.6(2) . . . . ?
K3 O21 C195 C196 -114.47(16) . . . . ?
C208 O22 C197 C198 173.20(13) . . . . ?
K4A O22 C197 C198 -42.69(15) . . . . ?
K4B O22 C197 C198 -55.4(2) . . . . ?
C199 O23 C198 C197 178.60(12) . . . . ?
K4B O23 C198 C197 -40.9(3) . . . . ?
K4A O23 C198 C197 -55.77(14) . . . . ?
C199 O23 C198 K4B -140.5(3) . . . . ?
O22 C197 C198 O23 66.31(16) . . . . ?
O22 C197 C198 K4B 41.91(19) . . . . ?
C198 O23 C199 C200 -172.46(12) . . . . ?
K4B O23 C199 C200 43.9(3) . . . . ?
K4A O23 C199 C200 61.94(13) . . . . ?
C198 O23 C199 K4B 143.6(3) . . . . ?
C201 O24 C200 C199 176.33(12) . . . . ?
K4B O24 C200 C199 53.0(3) . . . . ?
K4A O24 C200 C199 36.26(15) . . . . ?
C201 O24 C200 K4B 123.4(3) . . . . ?
O23 C199 C200 O24 -65.05(15) . . . . ?
K4B C199 C200 O24 -35.61(19) . . . . ?
O23 C199 C200 K4B -29.44(18) . . . . ?
C200 O24 C201 C202 173.85(12) . . . . ?
K4B O24 C201 C202 -62.0(3) . . . . ?
K4A O24 C201 C202 -45.48(14) . . . . ?
C200 O24 C201 K4B -124.1(3) . . . . ?
C203 O25 C202 C201 175.84(13) . . . . ?
K4B O25 C202 C201 -30.1(3) . . . . ?
K4A O25 C202 C201 -49.43(14) . . . . ?
C203 O25 C202 K4B -154.1(3) . . . . ?
O24 C201 C202 O25 61.18(16) . . . . ?
K4B C201 C202 O25 20.97(19) . . . . ?
O24 C201 C202 K4B 40.21(18) . . . . ?
C202 O25 C203 C204 -175.75(14) . . . . ?
K4B O25 C203 C204 33.4(3) . . . . ?
K4A O25 C203 C204 47.68(17) . . . . ?
C205 O26 C204 C203 -174.53(16) . . . . ?
K4A O26 C204 C203 47.12(19) . . . . ?
K4B O26 C204 C203 57.6(2) . . . . ?
O25 C203 C204 O26 -62.8(2) . . . . ?
C204 O26 C205 C206 -173.19(16) . . . . ?
K4A O26 C205 C206 -35.61(19) . . . . ?
K4B O26 C205 C206 -52.7(3) . . . . ?
C207 O27 C206 C205 172.23(13) . . . . ?
K4A O27 C206 C205 -60.95(14) . . . . ?
K4B O27 C206 C205 -48.4(2) . . . . ?
C207 O27 C206 K4A -126.82(12) . . . . ?
O26 C205 C206 O27 66.42(19) . . . . ?
O26 C205 C206 K4A 23.71(13) . . . . ?
C206 O27 C207 C208 174.54(12) . . . . ?
K4A O27 C207 C208 52.11(14) . . . . ?
K4B O27 C207 C208 35.7(2) . . . . ?
C197 O22 C208 C207 -175.07(12) . . . . ?
K4A O22 C208 C207 42.15(15) . . . . ?
K4B O22 C208 C207 61.2(3) . . . . ?
O27 C207 C208 O22 -60.59(15) . . . . ?
C211 O28 C209 C210 -179.39(19) . . . . ?
C211 O28 C209 K4B -31.8(6) . . . . ?
O28 C209 C210 K4B 166.6(3) . . . . ?
C209 O28 C211 C212 168.39(19) . . . . ?
C215 O29 C213 C214 173.27(16) . . . . ?
C213 O29 C215 C216 176.99(15) . . . . ?

_refine_diff_density_max         1.979
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lch1117te
_database_code_depnum_ccdc_archive 'CCDC 2368316'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-07-05 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C49 H75 K N2 O6 Si4 Te2'
_chemical_formula_sum            'C49 H75 K N2 O6 Si4 Te2'
_chemical_formula_weight         1194.798
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
K 0.21174 0.26561 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Te -0.41596 1.76393 19.96440 19.01380 6.14487 2.52390 4.81742 0.42088 28.52840
70.84030 4.35200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   21.6369(8)
_cell_length_b                   11.8608(4)
_cell_length_c                   22.6135(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.4752(14)
_cell_angle_gamma                90
_cell_volume                     5643.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.851
_cell_measurement_theta_min      2.272
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0593 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.9400.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             2440.083
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            387403
_diffrn_reflns_point_group_measured_fraction_full 0.9999
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         1.85
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              33
_reflns_limit_h_min              -34
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                22517
_reflns_number_total             24788
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.1031
_refine_diff_density_min         -0.8536
_refine_diff_density_rms         0.0882
_refine_ls_d_res_high            0.6200
_refine_ls_d_res_low             10.9955
_refine_ls_goodness_of_fit_ref   1.0480
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    162
_refine_ls_number_parameters     774
_refine_ls_number_reflns         24788
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.0473
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+4.5262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0643
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O1C, O2C, O3C, C38C, C39C, C40C, C41C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O4(0.85) O5(0.85) O21(0.85) C42(0.85) H42a(0.85) H42b(0.85)
 C43(0.85) H43a(0.85) H43b(0.85) C44(0.85) H44a(0.85) H44b(0.85) C45(0.85)
 H45a(0.85) H45b(0.85) C46(0.85) H46a(0.85) H46b(0.85) C47(0.85) H47a(0.85)
 H47b(0.85) C48(0.85) H48a(0.85) H48b(0.85) C49(0.85) H49a(0.85) H49b(0.85)
 O1(0.55) O2(0.55) C38(0.55) H38a(0.55) H38b(0.55) C39(0.55) H39a(0.55)
 H39b(0.55) C40(0.55) H40a(0.55) H40b(0.55) C41(0.55) H41a(0.55) H41b(0.55)
 O3(0.55) O1B(0.15) O2B(0.15) O3B(0.15) O4B(0.15) O5B(0.15) O6B(0.15)
 C38B(0.15) H38c(0.15) H38d(0.15) C39B(0.15) H39c(0.15) H39d(0.15) C40B(0.15)
 H40c(0.15) H40d(0.15) C41B(0.15) H41c(0.15) H41d(0.15) C42B(0.15) H42c(0.15)
 H42d(0.15) C43B(0.15) H43c(0.15) H43d(0.15) C44B(0.15) H44c(0.15) H44d(0.15)
 C45B(0.15) H45c(0.15) H45d(0.15) C46B(0.15) H46c(0.15) H46d(0.15) C47B(0.15)
 H47c(0.15) H47d(0.15) C48B(0.15) H48c(0.15) H48d(0.15) C49B(0.15) H49c(0.15)
 H49d(0.15) O1C(0.3) O2C(0.3) O3C(0.3) C38C(0.3) H38e(0.3) H38f(0.3) C39C(0.3)
 H39e(0.3) H39f(0.3) C40C(0.3) H40e(0.3) H40f(0.3) C41C(0.3) H41e(0.3) H41f(0.3)
4.a Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b), C39(H39a,H39b), C40(H40a,H40b), C41(H41a,H41b), C42(H42a,
 H42b), C43(H43a,H43b), C44(H44a,H44b), C45(H45a,H45b), C46(H46a,H46b),
 C47(H47a,H47b), C48(H48a,H48b), C49(H49a,H49b), C38B(H38c,H38d), C39B(H39c,
 H39d), C40B(H40c,H40d), C41B(H41c,H41d), C42B(H42c,H42d), C43B(H43c,H43d),
 C44B(H44c,H44d), C45B(H45c,H45d), C46B(H46c,H46d), C47B(H47c,H47d), C48B(H48c,
 H48d), C49B(H49c,H49d), C38C(H38e,H38f), C39C(H39e,H39f), C40C(H40e,H40f),
 C41C(H41e,H41f)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C31(H31a,H31b,H31c), C32(H32a,
 H32b,H32c), C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c),
 C37(H37a,H37b,H37c)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Te1 Te 0.118681(9) 0.43568(2) 0.353857(10) 0.03052(7) Uani 1.000000 . . .
Te2 Te 0.252961(10) 0.791811(16) 0.437916(9) 0.02409(6) Uani 1.000000 . . .
Si1 Si 0.232342(15) 0.45111(3) 0.394772(14) 0.01417(5) Uani 1.000000 . . .
Si2 Si 0.239378(18) 0.48053(3) 0.546012(16) 0.02186(7) Uani 1.000000 . . .
Si3 Si 0.277824(18) 0.28678(3) 0.290589(15) 0.01926(6) Uani 1.000000 . . .
Si4 Si 0.271201(15) 0.63435(3) 0.377983(14) 0.01474(5) Uani 1.000000 . . .
N1 N 0.35279(5) 0.63177(9) 0.36680(4) 0.01690(16) Uani 1.000000 . . .
N2 N 0.26985(5) 0.67723(8) 0.29890(4) 0.01719(16) Uani 1.000000 . . .
C1 C 0.26356(5) 0.41759(9) 0.47857(5) 0.01510(17) Uani 1.000000 . . .
C2 C 0.30411(5) 0.32865(9) 0.48069(5) 0.01398(16) Uani 1.000000 . . .
C3 C 0.31499(5) 0.28670(9) 0.42135(5) 0.01463(17) Uani 1.000000 . . .
C4 C 0.28167(5) 0.33760(9) 0.36959(5) 0.01583(18) Uani 1.000000 . . .
C5 C 0.33739(5) 0.26824(10) 0.53702(5) 0.01555(17) Uani 1.000000 . . .
C6 C 0.38125(6) 0.32361(11) 0.58281(5) 0.0202(2) Uani 1.000000 . . .
H6 H 0.39056(6) 0.40084(11) 0.57789(5) 0.0242(2) Uiso 1.000000 R . .
C7 C 0.41160(6) 0.26713(13) 0.63570(6) 0.0252(2) Uani 1.000000 . . .
H7 H 0.44102(6) 0.30620(13) 0.66666(6) 0.0302(3) Uiso 1.000000 R . .
C8 C 0.39897(6) 0.15416(13) 0.64324(6) 0.0264(3) Uani 1.000000 . . .
H8 H 0.41960(6) 0.11577(13) 0.67932(6) 0.0317(3) Uiso 1.000000 R . .
C9 C 0.35600(7) 0.09735(12) 0.59781(6) 0.0248(2) Uani 1.000000 . . .
H9 H 0.34735(7) 0.01981(12) 0.60269(6) 0.0298(3) Uiso 1.000000 R . .
C10 C 0.32559(6) 0.15395(10) 0.54512(5) 0.0196(2) Uani 1.000000 . . .
H10 H 0.29638(6) 0.11439(10) 0.51420(5) 0.0235(2) Uiso 1.000000 R . .
C11 C 0.36255(5) 0.19484(9) 0.42182(5) 0.01602(18) Uani 1.000000 . . .
C12 C 0.42737(6) 0.22044(10) 0.43456(5) 0.01924(19) Uani 1.000000 . . .
H12 H 0.44094(6) 0.29584(10) 0.44403(5) 0.0231(2) Uiso 1.000000 R . .
C13 C 0.47232(6) 0.13687(11) 0.43354(6) 0.0225(2) Uani 1.000000 . . .
H13 H 0.51619(6) 0.15560(11) 0.44197(6) 0.0270(3) Uiso 1.000000 R . .
C14 C 0.45308(7) 0.02603(11) 0.42021(6) 0.0242(2) Uani 1.000000 . . .
H14 H 0.48360(7) -0.03104(11) 0.41913(6) 0.0291(3) Uiso 1.000000 R . .
C15 C 0.38874(6) -0.00054(10) 0.40848(6) 0.0233(2) Uani 1.000000 . . .
H15 H 0.37536(6) -0.07629(10) 0.39991(6) 0.0279(3) Uiso 1.000000 R . .
C16 C 0.34391(6) 0.08314(10) 0.40924(6) 0.0194(2) Uani 1.000000 . . .
H16 H 0.30011(6) 0.06401(10) 0.40109(6) 0.0233(2) Uiso 1.000000 R . .
C17 C 0.16497(7) 0.56544(13) 0.52136(8) 0.0315(3) Uani 1.000000 . . .
H17a H 0.17335(18) 0.6310(6) 0.4980(5) 0.0472(4) Uiso 1.000000 GR . .
H17b H 0.1318(2) 0.5188(4) 0.4959(5) 0.0472(4) Uiso 1.000000 GR . .
H17c H 0.1508(4) 0.5910(10) 0.55725(8) 0.0472(4) Uiso 1.000000 GR . .
C18 C 0.30075(9) 0.57822(15) 0.59085(8) 0.0382(4) Uani 1.000000 . . .
H18a H 0.3381(3) 0.5347(2) 0.6114(5) 0.0573(5) Uiso 1.000000 GR . .
H18b H 0.3131(5) 0.6332(8) 0.56340(12) 0.0573(5) Uiso 1.000000 GR . .
H18c H 0.2831(3) 0.6178(9) 0.6212(5) 0.0573(5) Uiso 1.000000 GR . .
C19 C 0.22235(10) 0.36749(15) 0.59803(7) 0.0391(4) Uani 1.000000 . . .
H19a H 0.1910(5) 0.3148(7) 0.57486(16) 0.0586(6) Uiso 1.000000 GR . .
H19b H 0.26167(17) 0.3268(9) 0.6160(5) 0.0586(6) Uiso 1.000000 GR . .
H19c H 0.2055(7) 0.40184(19) 0.6304(4) 0.0586(6) Uiso 1.000000 GR . .
C20 C 0.25048(8) 0.40380(12) 0.23587(6) 0.0277(3) Uani 1.000000 . . .
H20a H 0.2086(3) 0.4297(7) 0.2396(4) 0.0415(4) Uiso 1.000000 GR . .
H20b H 0.2808(3) 0.4664(4) 0.2448(4) 0.0415(4) Uiso 1.000000 GR . .
H20c H 0.2477(6) 0.3769(3) 0.19435(7) 0.0415(4) Uiso 1.000000 GR . .
C21 C 0.35475(8) 0.23367(15) 0.27714(7) 0.0341(3) Uani 1.000000 . . .
H21a H 0.3868(2) 0.2935(4) 0.2865(6) 0.0512(5) Uiso 1.000000 GR . .
H21b H 0.3690(4) 0.1685(8) 0.3034(5) 0.0512(5) Uiso 1.000000 GR . .
H21c H 0.34876(18) 0.2112(11) 0.23447(17) 0.0512(5) Uiso 1.000000 GR . .
C22 C 0.21630(9) 0.17339(13) 0.27243(6) 0.0337(3) Uani 1.000000 . . .
H22a H 0.2305(3) 0.1076(5) 0.2983(5) 0.0506(5) Uiso 1.000000 GR . .
H22b H 0.1762(2) 0.2013(4) 0.2799(6) 0.0506(5) Uiso 1.000000 GR . .
H22c H 0.2100(5) 0.1518(8) 0.22960(18) 0.0506(5) Uiso 1.000000 GR . .
C23 C 0.33347(5) 0.67153(9) 0.31017(5) 0.01685(18) Uani 1.000000 . . .
C24 C 0.37518(6) 0.70563(10) 0.26922(5) 0.0198(2) Uani 1.000000 . . .
C25 C 0.39209(7) 0.62807(13) 0.22954(6) 0.0271(3) Uani 1.000000 . . .
H25 H 0.37608(7) 0.55325(13) 0.22767(6) 0.0325(3) Uiso 1.000000 R . .
C26 C 0.43235(8) 0.65974(15) 0.19263(7) 0.0331(3) Uani 1.000000 . . .
H26 H 0.44408(8) 0.60634(15) 0.16590(7) 0.0397(4) Uiso 1.000000 R . .
C27 C 0.45528(7) 0.76873(15) 0.19480(7) 0.0333(3) Uani 1.000000 . . .
H27 H 0.48272(7) 0.79019(15) 0.16951(7) 0.0400(4) Uiso 1.000000 R . .
C28 C 0.43836(7) 0.84668(13) 0.23372(7) 0.0298(3) Uani 1.000000 . . .
H28 H 0.45402(7) 0.92167(13) 0.23489(7) 0.0357(3) Uiso 1.000000 R . .
C29 C 0.39833(7) 0.81559(11) 0.27130(6) 0.0239(2) Uani 1.000000 . . .
H29 H 0.38694(7) 0.86914(11) 0.29815(6) 0.0287(3) Uiso 1.000000 R . .
C30 C 0.41697(5) 0.60746(10) 0.40459(5) 0.01695(18) Uani 1.000000 . . .
C31 C 0.40653(6) 0.55431(12) 0.46311(6) 0.0237(2) Uani 1.000000 . . .
H31a H 0.44776(6) 0.5387(9) 0.4907(2) 0.0356(3) Uiso 1.000000 GR . .
H31b H 0.3824(5) 0.6064(4) 0.4827(3) 0.0356(3) Uiso 1.000000 GR . .
H31c H 0.3828(5) 0.4837(5) 0.45339(9) 0.0356(3) Uiso 1.000000 GR . .
C32 C 0.45415(6) 0.71687(11) 0.42058(6) 0.0228(2) Uani 1.000000 . . .
H32a H 0.4307(3) 0.7676(4) 0.4417(5) 0.0342(3) Uiso 1.000000 GR . .
H32b H 0.4959(2) 0.70022(15) 0.4471(4) 0.0342(3) Uiso 1.000000 GR . .
H32c H 0.4598(5) 0.7531(5) 0.38325(7) 0.0342(3) Uiso 1.000000 GR . .
C33 C 0.45235(6) 0.52397(11) 0.37262(6) 0.0232(2) Uani 1.000000 . . .
H33a H 0.4620(5) 0.5601(3) 0.3369(3) 0.0348(3) Uiso 1.000000 GR . .
H33b H 0.4920(3) 0.5009(8) 0.40070(18) 0.0348(3) Uiso 1.000000 GR . .
H33c H 0.4256(2) 0.4575(5) 0.3599(5) 0.0348(3) Uiso 1.000000 GR . .
C34 C 0.22393(6) 0.73575(10) 0.24900(6) 0.0209(2) Uani 1.000000 . . .
C35 C 0.15799(6) 0.70489(13) 0.25738(7) 0.0280(3) Uani 1.000000 . . .
H35a H 0.1522(2) 0.62299(17) 0.2540(6) 0.0420(4) Uiso 1.000000 GR . .
H35b H 0.1538(2) 0.7297(10) 0.2976(2) 0.0420(4) Uiso 1.000000 GR . .
H35c H 0.12557(7) 0.7421(9) 0.2259(4) 0.0420(4) Uiso 1.000000 GR . .
C36 C 0.23038(8) 0.69605(12) 0.18634(6) 0.0285(3) Uani 1.000000 . . .
H36a H 0.2722(2) 0.7176(10) 0.1804(2) 0.0427(4) Uiso 1.000000 GR . .
H36b H 0.2259(6) 0.61387(17) 0.1837(2) 0.0427(4) Uiso 1.000000 GR . .
H36c H 0.1972(4) 0.7312(9) 0.15479(7) 0.0427(4) Uiso 1.000000 GR . .
C37 C 0.23356(7) 0.86358(11) 0.25513(7) 0.0278(3) Uani 1.000000 . . .
H37a H 0.2330(6) 0.88683(18) 0.29659(18) 0.0416(4) Uiso 1.000000 GR . .
H37b H 0.2745(3) 0.88370(17) 0.2466(6) 0.0416(4) Uiso 1.000000 GR . .
H37c H 0.1993(3) 0.90196(12) 0.2262(4) 0.0416(4) Uiso 1.000000 GR . .
K1 K 0.090814(15) 0.82549(3) 0.446866(14) 0.02744(6) Uani 1.000000 . . .
O1 O 0.02302(10) 0.83911(19) 0.32596(10) 0.0257(4) Uani 0.550000 . . 1
O2 O -0.03184(13) 0.70628(18) 0.40004(11) 0.0372(5) Uani 0.550000 . . 1
O3 O -0.00120(14) 0.7667(3) 0.51280(13) 0.0356(5) Uani 0.550000 . . 1
O4 O 0.09749(6) 0.90476(12) 0.57068(6) 0.0285(2) Uani 0.850000 . . 1
O5 O 0.09034(5) 1.02760(10) 0.37820(5) 0.0224(2) Uani 0.850000 . . 1
O21 O 0.17042(6) 1.01620(11) 0.49793(5) 0.0248(2) Uani 0.850000 . . 1
C38 C -0.03351(14) 0.7769(2) 0.30400(13) 0.0312(5) Uani 0.550000 . . 1
H38a H -0.07074(14) 0.8209(2) 0.30930(13) 0.0375(6) Uiso 0.550000 R . 1
H38b H -0.03886(14) 0.7604(2) 0.26018(13) 0.0375(6) Uiso 0.550000 R . 1
C39 C -0.0285(3) 0.6678(5) 0.3398(2) 0.063(2) Uani 0.550000 . . 1
H39a H 0.0122(3) 0.6290(5) 0.3409(2) 0.076(3) Uiso 0.550000 R . 1
H39b H -0.0641(3) 0.6163(5) 0.3224(2) 0.076(3) Uiso 0.550000 R . 1
C40 C -0.02431(19) 0.6115(3) 0.44017(17) 0.0386(7) Uani 0.550000 . . 1
H40a H -0.05820(19) 0.5556(3) 0.42474(17) 0.0463(8) Uiso 0.550000 R . 1
H40b H 0.01723(19) 0.5751(3) 0.44194(17) 0.0463(8) Uiso 0.550000 R . 1
C41 C -0.0276(5) 0.6478(9) 0.4998(5) 0.0353(15) Uani 0.550000 . . 1
H41a H -0.0031(5) 0.5952(9) 0.5304(5) 0.0424(18) Uiso 0.550000 R . 1
H41b H -0.0724(5) 0.6462(9) 0.5032(5) 0.0424(18) Uiso 0.550000 R . 1
C42 C 0.02085(10) 0.7678(2) 0.58024(10) 0.0386(4) Uani 0.850000 . . 1
H42a H -0.01437(10) 0.7495(2) 0.59978(10) 0.0463(5) Uiso 0.850000 R . 1
H42b H 0.05587(10) 0.7134(2) 0.59418(10) 0.0463(5) Uiso 0.850000 R . 1
C43 C 0.04317(8) 0.8855(2) 0.59402(8) 0.0318(4) Uani 0.850000 . . 1
H43a H 0.05383(8) 0.8978(2) 0.63854(8) 0.0381(4) Uiso 0.850000 R . 1
H43b H 0.00907(8) 0.9390(2) 0.57534(8) 0.0381(4) Uiso 0.850000 R . 1
C44 C 0.12278(8) 1.01425(17) 0.58547(8) 0.0299(3) Uani 0.850000 . . 1
H44a H 0.09145(8) 1.07204(17) 0.56630(8) 0.0359(4) Uiso 0.850000 R . 1
H44b H 0.13265(8) 1.02551(17) 0.63006(8) 0.0359(4) Uiso 0.850000 R . 1
C45 C 0.18235(8) 1.02503(17) 0.56234(7) 0.0291(3) Uani 0.850000 . . 1
H45a H 0.21263(8) 0.96528(17) 0.58096(7) 0.0349(4) Uiso 0.850000 R . 1
H45b H 0.20245(8) 1.09881(17) 0.57514(7) 0.0349(4) Uiso 0.850000 R . 1
C46 C 0.15007(8) 1.11927(14) 0.46709(7) 0.0243(3) Uani 0.850000 . . 1
H46a H 0.18159(8) 1.17948(14) 0.48179(7) 0.0292(3) Uiso 0.850000 R . 1
H46b H 0.10877(8) 1.14283(14) 0.47484(7) 0.0292(3) Uiso 0.850000 R . 1
C47 C 0.14357(8) 1.09995(14) 0.40048(8) 0.0236(3) Uani 0.850000 . . 1
H47a H 0.13718(8) 1.17280(14) 0.37853(8) 0.0283(3) Uiso 0.850000 R . 1
H47b H 0.18276(8) 1.06471(14) 0.39358(8) 0.0283(3) Uiso 0.850000 R . 1
C48 C 0.08548(10) 1.00077(19) 0.31617(8) 0.0313(4) Uani 0.850000 . . 1
H48a H 0.12312(10) 0.95664(19) 0.31214(8) 0.0376(4) Uiso 0.850000 R . 1
H48b H 0.08434(10) 1.07106(19) 0.29232(8) 0.0376(4) Uiso 0.850000 R . 1
C49 C 0.02648(10) 0.93391(19) 0.29196(9) 0.0320(4) Uani 0.850000 . . 1
H49a H -0.01105(10) 0.98200(19) 0.29139(9) 0.0384(4) Uiso 0.850000 R . 1
H49b H 0.02522(10) 0.91126(19) 0.24956(9) 0.0384(4) Uiso 0.850000 R . 1
O1B O -0.0320(4) 0.7978(7) 0.3369(4) 0.0342(15) Uiso 0.150000 . . 2
O2B O -0.0040(5) 0.6410(9) 0.4357(5) 0.038(2) Uiso 0.150000 . . 2
O3B O 0.0160(4) 0.7912(7) 0.5352(4) 0.0286(15) Uiso 0.150000 . . 2
O4B O 0.1081(3) 0.9596(6) 0.5452(3) 0.0256(12) Uiso 0.150000 . . 2
O5B O 0.1190(3) 1.0499(6) 0.4340(3) 0.0242(12) Uiso 0.150000 . . 2
O6B O 0.0733(3) 0.9265(6) 0.3292(3) 0.0253(12) Uiso 0.150000 . . 2
C38B C -0.0740(6) 0.7092(11) 0.3429(6) 0.039(2) Uiso 0.150000 . . 2
H38c H -0.1049(6) 0.7365(11) 0.3657(6) 0.047(3) Uiso 0.150000 R . 2
H38d H -0.0979(6) 0.6849(11) 0.3021(6) 0.047(3) Uiso 0.150000 R . 2
C39B C -0.0376(6) 0.6110(11) 0.3757(6) 0.039(2) Uiso 0.150000 . . 2
H39c H -0.0071(6) 0.5835(11) 0.3525(6) 0.047(3) Uiso 0.150000 R . 2
H39d H -0.0676(6) 0.5489(11) 0.3781(6) 0.047(3) Uiso 0.150000 R . 2
C40B C -0.0426(7) 0.6490(14) 0.4746(6) 0.030(3) Uiso 0.150000 . . 2
H40c H -0.0754(7) 0.7072(14) 0.4601(6) 0.036(3) Uiso 0.150000 R . 2
H40d H -0.0643(7) 0.5760(14) 0.4764(6) 0.036(3) Uiso 0.150000 R . 2
C41B C -0.0033(6) 0.6806(10) 0.5386(5) 0.035(2) Uiso 0.150000 . . 2
H41c H 0.0340(6) 0.6304(10) 0.5508(5) 0.042(3) Uiso 0.150000 R . 2
H41d H -0.0295(6) 0.6736(10) 0.5689(5) 0.042(3) Uiso 0.150000 R . 2
C42B C 0.0490(5) 0.8299(10) 0.5917(5) 0.0279(18) Uiso 0.150000 . . 2
H42c H 0.0215(5) 0.8248(10) 0.6211(5) 0.033(2) Uiso 0.150000 R . 2
H42d H 0.0870(5) 0.7823(10) 0.6069(5) 0.033(2) Uiso 0.150000 R . 2
C43B C 0.0692(5) 0.9514(9) 0.5867(5) 0.0297(18) Uiso 0.150000 . . 2
H43c H 0.0927(5) 0.9787(9) 0.6270(5) 0.036(2) Uiso 0.150000 R . 2
H43d H 0.0311(5) 0.9994(9) 0.5729(5) 0.036(2) Uiso 0.150000 R . 2
C44B C 0.1303(5) 1.0706(9) 0.5406(5) 0.0292(17) Uiso 0.150000 . . 2
H44c H 0.0942(5) 1.1242(9) 0.5337(5) 0.035(2) Uiso 0.150000 R . 2
H44d H 0.1607(5) 1.0919(9) 0.5789(5) 0.035(2) Uiso 0.150000 R . 2
C45B C 0.1622(4) 1.0753(9) 0.4885(4) 0.0227(14) Uiso 0.150000 . . 2
H45c H 0.1978(4) 1.0206(9) 0.4955(4) 0.0272(17) Uiso 0.150000 R . 2
H45d H 0.1800(4) 1.1516(9) 0.4860(4) 0.0272(17) Uiso 0.150000 R . 2
C46B C 0.1462(4) 1.0634(9) 0.3826(4) 0.0227(16) Uiso 0.150000 . . 2
H46c H 0.1621(4) 1.1413(9) 0.3808(4) 0.0273(19) Uiso 0.150000 R . 2
H46d H 0.1820(4) 1.0104(9) 0.3850(4) 0.0273(19) Uiso 0.150000 R . 2
C47B C 0.0946(6) 1.0391(10) 0.3280(5) 0.029(2) Uiso 0.150000 . . 2
H47c H 0.1105(6) 1.0513(10) 0.2909(5) 0.035(3) Uiso 0.150000 R . 2
H47d H 0.0587(6) 1.0913(10) 0.3268(5) 0.035(3) Uiso 0.150000 R . 2
C48B C 0.0235(7) 0.8988(12) 0.2787(6) 0.036(3) Uiso 0.150000 . . 2
H48c H -0.0095(7) 0.9583(12) 0.2727(6) 0.043(3) Uiso 0.150000 R . 2
H48d H 0.0402(7) 0.8950(12) 0.2416(6) 0.043(3) Uiso 0.150000 R . 2
C49B C -0.0045(5) 0.7908(10) 0.2885(5) 0.0310(19) Uiso 0.150000 . . 2
H49c H 0.0289(5) 0.7320(10) 0.2963(5) 0.037(2) Uiso 0.150000 R . 2
H49d H -0.0368(5) 0.7693(10) 0.2516(5) 0.037(2) Uiso 0.150000 R . 2
O1C O 0.0491(3) 0.8207(4) 0.3206(2) 0.0367(10) Uani 0.300000 . U 3
O2C O -0.0034(2) 0.6746(5) 0.3982(3) 0.0490(12) Uani 0.300000 . U 3
O3C O 0.0165(2) 0.7312(3) 0.5227(2) 0.0223(8) Uani 0.300000 . U 3
C38C C 0.0118(4) 0.7260(7) 0.2969(4) 0.0520(17) Uani 0.300000 . U 3
H38e H -0.0085(4) 0.7396(7) 0.2536(4) 0.062(2) Uiso 0.300000 R . 3
H38f H 0.0397(4) 0.6592(7) 0.2992(4) 0.062(2) Uiso 0.300000 R . 3
C39C C -0.0383(3) 0.7022(9) 0.3306(4) 0.0439(18) Uani 0.300000 . U 3
H39e H -0.0646(3) 0.6373(9) 0.3122(4) 0.053(2) Uiso 0.300000 R . 3
H39f H -0.0663(3) 0.7686(9) 0.3293(4) 0.053(2) Uiso 0.300000 R . 3
C40C C -0.05775(19) 0.6670(3) 0.4246(2) 0.0207(7) Uani 0.300000 . U 3
H40e H -0.08610(19) 0.7324(3) 0.4117(2) 0.0249(8) Uiso 0.300000 R . 3
H40f H -0.08194(19) 0.5974(3) 0.4104(2) 0.0249(8) Uiso 0.300000 R . 3
C41C C -0.0351(9) 0.6653(16) 0.4945(8) 0.029(2) Uani 0.300000 . U 3
H41e H -0.0248(9) 0.5861(16) 0.5069(8) 0.034(2) Uiso 0.300000 R . 3
H41f H -0.0716(9) 0.6877(16) 0.5114(8) 0.034(2) Uiso 0.300000 R . 3

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Te1 0.000000048(3) -0.000000093(3) -0.0000000163(15) 0.000000496(6)
0.000000156(2) 0.0000000675(16) -0.00000106(2) -0.000000509(7) -0.000000292(4)
-0.000000159(3)
Te2 0.000000066(3) -0.000000010(3) 0.0000000654(18) 0.000000048(5)
-0.000000030(2) 0.0000000630(18) -0.000000033(15) 0.000000060(4)
-0.000000048(3) 0.000000101(3)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Te1 0.00000000054(10) 0.00000000013(9) 0.00000000018(5) 0.00000000112(14)
0.00000000005(5) -0.00000000002(4) 0.0000000002(4) 0.00000000053(10)
0.00000000018(6) 0.00000000008(5) 0.0000000184(16) -0.0000000013(4)
-0.00000000037(16) -0.00000000064(11) 0.00000000015(11)
Te2 0.00000000160(12) -0.00000000006(9) 0.00000000085(6) 0.00000000133(12)
-0.00000000027(5) 0.00000000078(5) 0.0000000000(3) 0.00000000071(8)
-0.00000000018(5) 0.00000000072(6) 0.0000000093(10) -0.0000000013(3)
0.00000000147(11) -0.00000000055(9) 0.00000000112(11)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Si1 2.4243(4) . ?
Te2 Si4 2.3937(4) . ?
Si1 Si4 2.3924(4) . ?
Si1 C1 1.8997(11) . ?
Si1 C4 1.8864(11) . ?
Si2 C1 1.8785(11) . ?
Si2 C17 1.8706(15) . ?
Si2 C18 1.8725(18) . ?
Si2 C19 1.8760(16) . ?
Si3 C4 1.8689(11) . ?
Si3 C20 1.8619(14) . ?
Si3 C21 1.8696(16) . ?
Si3 C22 1.8693(15) . ?
Si4 N1 1.8410(10) . ?
Si4 N2 1.8530(10) . ?
Si4 C23 2.3074(11) . ?
N1 C23 1.3371(15) . ?
N1 C30 1.4793(15) . ?
N2 C23 1.3418(15) . ?
N2 C34 1.4899(15) . ?
C1 C2 1.3658(15) . ?
C2 C3 1.5002(15) . ?
C2 C5 1.4924(15) . ?
C3 C4 1.3642(15) . ?
C3 C11 1.4969(15) . ?
C5 C6 1.3950(16) . ?
C5 C10 1.3994(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3945(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3920(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3980(17) . ?
C11 C16 1.3947(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3926(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.3906(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.3912(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.3906(17) . ?
C16 H16 0.9500 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
H17a K1 2.9809(18) . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 C24 1.4916(16) . ?
C24 C25 1.3921(18) . ?
C24 C29 1.3941(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3913(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3969(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.5295(17) . ?
C30 C32 1.5252(17) . ?
C30 C33 1.5320(17) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 C35 1.5268(19) . ?
C34 C36 1.5302(19) . ?
C34 C37 1.5322(19) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
K1 O1 2.790(2) . ?
K1 O2 2.976(3) . ?
K1 O3 2.839(3) . ?
K1 O4 2.9249(13) . ?
K1 O5 2.8548(12) . ?
K1 O21 2.9137(12) . ?
K1 O1B 3.206(8) . ?
K1 O2B 2.969(11) . ?
K1 O3B 2.878(8) . ?
K1 O4B 2.688(7) . ?
K1 O5B 2.761(7) . ?
K1 O6B 2.862(7) . ?
K1 O1C 2.788(5) . ?
K1 O2C 2.742(4) . ?
K1 O3C 2.838(4) . ?
O1 C38 1.416(3) . ?
O1 C49 1.374(3) . ?
O2 C39 1.454(7) . ?
O2 C40 1.430(4) . ?
O3 C41 1.524(13) . ?
O3 C42 1.488(4) . ?
O4 C43 1.415(2) . ?
O4 C44 1.419(2) . ?
O5 C47 1.4304(19) . ?
O5 C48 1.418(2) . ?
O21 C45 1.423(2) . ?
O21 C46 1.425(2) . ?
C38 H38a 0.9900 . ?
C38 H38b 0.9900 . ?
C38 C39 1.517(5) . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C40 H40a 0.9900 . ?
C40 H40b 0.9900 . ?
C40 C41 1.434(13) . ?
C41 H41a 0.9900 . ?
C41 H41b 0.9900 . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C42 C43 1.486(3) . ?
C43 H43a 0.9900 . ?
C43 H43b 0.9900 . ?
C44 H44a 0.9900 . ?
C44 H44b 0.9900 . ?
C44 C45 1.505(2) . ?
C45 H45a 0.9900 . ?
C45 H45b 0.9900 . ?
C46 H46a 0.9900 . ?
C46 H46b 0.9900 . ?
C46 C47 1.497(2) . ?
C47 H47a 0.9900 . ?
C47 H47b 0.9900 . ?
C48 H48a 0.9900 . ?
C48 H48b 0.9900 . ?
C48 C49 1.494(3) . ?
C49 H49a 0.9900 . ?
C49 H49b 0.9900 . ?
O1B C38B 1.415(15) . ?
O1B C49B 1.365(14) . ?
O2B C39B 1.427(16) . ?
O2B C40B 1.351(17) . ?
O3B C41B 1.383(14) . ?
O3B C42B 1.389(14) . ?
O4B C43B 1.402(12) . ?
O4B C44B 1.414(12) . ?
O5B C45B 1.396(11) . ?
O5B C46B 1.429(12) . ?
O6B C47B 1.414(14) . ?
O6B C48B 1.414(16) . ?
C38B H38c 0.9900 . ?
C38B H38d 0.9900 . ?
C38B C39B 1.502(18) . ?
C39B H39c 0.9900 . ?
C39B H39d 0.9900 . ?
C40B H40c 0.9900 . ?
C40B H40d 0.9900 . ?
C40B C41B 1.544(17) . ?
C41B H41c 0.9900 . ?
C41B H41d 0.9900 . ?
C42B H42c 0.9900 . ?
C42B H42d 0.9900 . ?
C42B C43B 1.518(15) . ?
C43B H43c 0.9900 . ?
C43B H43d 0.9900 . ?
C44B H44c 0.9900 . ?
C44B H44d 0.9900 . ?
C44B C45B 1.500(14) . ?
C45B H45c 0.9900 . ?
C45B H45d 0.9900 . ?
C46B H46c 0.9900 . ?
C46B H46d 0.9900 . ?
C46B C47B 1.486(15) . ?
C47B H47c 0.9900 . ?
C47B H47d 0.9900 . ?
C48B H48c 0.9900 . ?
C48B H48d 0.9900 . ?
C48B C49B 1.456(18) . ?
C49B H49c 0.9900 . ?
C49B H49d 0.9900 . ?
O1C C38C 1.413(8) . ?
O2C C39C 1.574(12) . ?
O2C C40C 1.440(5) . ?
O3C C41C 1.39(2) . ?
C38C H38e 0.9900 . ?
C38C H38f 0.9900 . ?
C38C C39C 1.491(10) . ?
C39C H39e 0.9900 . ?
C39C H39f 0.9900 . ?
C40C H40e 0.9900 . ?
C40C H40f 0.9900 . ?
C40C C41C 1.543(19) . ?
C41C H41e 0.9900 . ?
C41C H41f 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si4 Si1 Te1 111.764(15) . . ?
C1 Si1 Te1 117.27(4) . . ?
C1 Si1 Si4 106.98(4) . . ?
C4 Si1 Te1 115.21(4) . . ?
C4 Si1 Si4 110.85(4) . . ?
C4 Si1 C1 93.27(5) . . ?
C17 Si2 C1 110.81(6) . . ?
C18 Si2 C1 112.89(7) . . ?
C18 Si2 C17 106.30(8) . . ?
C19 Si2 C1 110.95(6) . . ?
C19 Si2 C17 106.89(8) . . ?
C19 Si2 C18 108.71(9) . . ?
C20 Si3 C4 109.35(6) . . ?
C21 Si3 C4 114.91(6) . . ?
C21 Si3 C20 107.46(7) . . ?
C22 Si3 C4 108.23(6) . . ?
C22 Si3 C20 106.89(7) . . ?
C22 Si3 C21 109.71(8) . . ?
Si1 Si4 Te2 120.567(16) . . ?
N1 Si4 Te2 112.37(3) . . ?
N1 Si4 Si1 112.98(4) . . ?
N2 Si4 Te2 111.39(3) . . ?
N2 Si4 Si1 118.39(4) . . ?
N2 Si4 N1 70.85(4) . . ?
C23 Si4 Te2 115.21(3) . . ?
C23 Si4 Si1 124.08(3) . . ?
C23 Si4 N1 35.40(4) . . ?
C23 Si4 N2 35.55(4) . . ?
C23 N1 Si4 91.71(7) . . ?
C30 N1 Si4 136.46(8) . . ?
C30 N1 C23 131.60(10) . . ?
C23 N2 Si4 91.04(7) . . ?
C34 N2 Si4 135.77(8) . . ?
C34 N2 C23 129.86(10) . . ?
Si2 C1 Si1 128.69(6) . . ?
C2 C1 Si1 105.83(7) . . ?
C2 C1 Si2 125.22(8) . . ?
C3 C2 C1 117.28(9) . . ?
C5 C2 C1 125.38(9) . . ?
C5 C2 C3 117.33(9) . . ?
C4 C3 C2 117.31(9) . . ?
C11 C3 C2 119.07(9) . . ?
C11 C3 C4 123.59(9) . . ?
Si3 C4 Si1 128.06(6) . . ?
C3 C4 Si1 106.26(8) . . ?
C3 C4 Si3 125.05(8) . . ?
C6 C5 C2 121.13(10) . . ?
C10 C5 C2 120.69(10) . . ?
C10 C5 C6 118.18(10) . . ?
H6 C6 C5 119.56(7) . . ?
C7 C6 C5 120.89(12) . . ?
C7 C6 H6 119.56(8) . . ?
H7 C7 C6 119.90(8) . . ?
C8 C7 C6 120.20(12) . . ?
C8 C7 H7 119.90(7) . . ?
H8 C8 C7 120.16(7) . . ?
C9 C8 C7 119.69(11) . . ?
C9 C8 H8 120.16(8) . . ?
H9 C9 C8 119.98(8) . . ?
C10 C9 C8 120.04(12) . . ?
C10 C9 H9 119.98(8) . . ?
C9 C10 C5 121.00(12) . . ?
H10 C10 C5 119.50(7) . . ?
H10 C10 C9 119.50(8) . . ?
C12 C11 C3 119.89(10) . . ?
C16 C11 C3 121.63(10) . . ?
C16 C11 C12 118.48(10) . . ?
H12 C12 C11 119.57(7) . . ?
C13 C12 C11 120.86(11) . . ?
C13 C12 H12 119.57(8) . . ?
H13 C13 C12 119.95(8) . . ?
C14 C13 C12 120.10(12) . . ?
C14 C13 H13 119.95(7) . . ?
H14 C14 C13 120.29(7) . . ?
C15 C14 C13 119.42(11) . . ?
C15 C14 H14 120.29(7) . . ?
H15 C15 C14 119.81(7) . . ?
C16 C15 C14 120.38(12) . . ?
C16 C15 H15 119.81(8) . . ?
C15 C16 C11 120.74(11) . . ?
H16 C16 C11 119.63(7) . . ?
H16 C16 C15 119.63(8) . . ?
H17a C17 Si2 109.5 . . ?
H17b C17 Si2 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 Si2 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
K1 H17a C17 130.83(9) . . ?
H18a C18 Si2 109.5 . . ?
H18b C18 Si2 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 Si2 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 Si2 109.5 . . ?
H19b C19 Si2 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 Si2 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 Si3 109.5 . . ?
H20b C20 Si3 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 Si3 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 Si3 109.5 . . ?
H21b C21 Si3 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 Si3 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 Si3 109.5 . . ?
H22b C22 Si3 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 Si3 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
N1 C23 Si4 52.90(6) . . ?
N2 C23 Si4 53.41(6) . . ?
N2 C23 N1 106.12(10) . . ?
C24 C23 Si4 174.77(8) . . ?
C24 C23 N1 126.21(11) . . ?
C24 C23 N2 127.64(10) . . ?
C25 C24 C23 120.59(11) . . ?
C29 C24 C23 119.83(11) . . ?
C29 C24 C25 119.58(11) . . ?
H25 C25 C24 119.88(7) . . ?
C26 C25 C24 120.24(13) . . ?
C26 C25 H25 119.88(9) . . ?
H26 C26 C25 119.96(9) . . ?
C27 C26 C25 120.08(14) . . ?
C27 C26 H26 119.96(9) . . ?
H27 C27 C26 119.94(9) . . ?
C28 C27 C26 120.13(13) . . ?
C28 C27 H27 119.94(8) . . ?
H28 C28 C27 119.86(8) . . ?
C29 C28 C27 120.28(13) . . ?
C29 C28 H28 119.86(9) . . ?
C28 C29 C24 119.69(13) . . ?
H29 C29 C24 120.15(7) . . ?
H29 C29 C28 120.15(9) . . ?
C31 C30 N1 105.80(9) . . ?
C32 C30 N1 110.09(9) . . ?
C32 C30 C31 108.76(10) . . ?
C33 C30 N1 111.00(10) . . ?
C33 C30 C31 109.42(10) . . ?
C33 C30 C32 111.58(10) . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 C30 109.5 . . ?
H33b C33 C30 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C30 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C35 C34 N2 105.77(10) . . ?
C36 C34 N2 111.67(11) . . ?
C36 C34 C35 109.31(11) . . ?
C37 C34 N2 109.87(10) . . ?
C37 C34 C35 109.72(12) . . ?
C37 C34 C36 110.39(11) . . ?
H35a C35 C34 109.5 . . ?
H35b C35 C34 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C34 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H36a C36 C34 109.5 . . ?
H36b C36 C34 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C34 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
H37a C37 C34 109.5 . . ?
H37b C37 C34 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C34 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
O1 K1 H17a 123.8(3) . . ?
O2 K1 H17a 100.04(17) . . ?
O2 K1 O1 57.12(7) . . ?
O3 K1 H17a 92.06(10) . . ?
O3 K1 O1 104.84(8) . . ?
O3 K1 O2 52.67(8) . . ?
O4 K1 H17a 89.2(3) . . ?
O4 K1 O1 144.77(6) . . ?
O4 K1 O2 109.54(6) . . ?
O4 K1 O3 57.35(7) . . ?
O5 K1 H17a 141.89(4) . . ?
O5 K1 O1 58.93(5) . . ?
O5 K1 O2 108.40(5) . . ?
O5 K1 O3 125.32(7) . . ?
O5 K1 O4 104.11(4) . . ?
O21 K1 H17a 101.6(2) . . ?
O21 K1 O1 118.08(5) . . ?
O21 K1 O2 154.93(6) . . ?
O21 K1 O3 113.89(7) . . ?
O21 K1 O4 58.56(3) . . ?
O21 K1 O5 59.37(3) . . ?
O1B K1 H17a 122.4(3) . . ?
O1B K1 O1 25.06(16) . . ?
O1B K1 O2 33.47(15) . . ?
O1B K1 O3 79.99(16) . . ?
O1B K1 O4 128.51(15) . . ?
O1B K1 O5 76.51(15) . . ?
O1B K1 O21 133.92(15) . . ?
O2B K1 H17a 78.6(2) . . ?
O2B K1 O1 76.4(2) . . ?
O2B K1 O2 22.8(2) . . ?
O2B K1 O3 46.2(2) . . ?
O2B K1 O4 101.4(2) . . ?
O2B K1 O5 131.12(19) . . ?
O2B K1 O21 159.8(2) . . ?
O2B K1 O1B 55.1(2) . . ?
O3B K1 H17a 90.2(2) . . ?
O3B K1 O1 115.86(18) . . ?
O3B K1 O2 65.20(19) . . ?
O3B K1 O3 12.55(16) . . ?
O3B K1 O4 44.88(18) . . ?
O3B K1 O5 124.41(17) . . ?
O3B K1 O21 102.17(18) . . ?
O3B K1 O1B 91.5(2) . . ?
O3B K1 O2B 57.7(3) . . ?
O4B K1 H17a 100.4(3) . . ?
O4B K1 O1 135.76(15) . . ?
O4B K1 O2 121.09(16) . . ?
O4B K1 O3 71.97(16) . . ?
O4B K1 O4 18.51(15) . . ?
O4B K1 O5 86.29(15) . . ?
O4B K1 O21 42.04(15) . . ?
O4B K1 O1B 129.3(2) . . ?
O4B K1 O2B 117.8(2) . . ?
O4B K1 O3B 60.1(2) . . ?
O5B K1 H17a 131.3(2) . . ?
O5B K1 O1 85.39(14) . . ?
O5B K1 O2 128.42(14) . . ?
O5B K1 O3 119.45(15) . . ?
O5B K1 O4 80.11(14) . . ?
O5B K1 O5 26.64(14) . . ?
O5B K1 O21 33.76(14) . . ?
O5B K1 O1B 100.4(2) . . ?
O5B K1 O2B 150.1(2) . . ?
O5B K1 O3B 112.6(2) . . ?
O5B K1 O4B 61.7(2) . . ?
O6B K1 H17a 128.5(2) . . ?
O6B K1 O1 30.59(14) . . ?
O6B K1 O2 87.38(14) . . ?
O6B K1 O3 129.37(15) . . ?
O6B K1 O4 136.19(14) . . ?
O6B K1 O5 32.83(14) . . ?
O6B K1 O21 88.93(14) . . ?
O6B K1 O1B 54.2(2) . . ?
O6B K1 O2B 106.9(2) . . ?
O6B K1 O3B 136.9(2) . . ?
O6B K1 O4B 118.9(2) . . ?
O6B K1 O5B 58.86(19) . . ?
O1C K1 H17a 113.8(3) . . ?
O1C K1 O1 13.25(10) . . ?
O1C K1 O2 64.98(12) . . ?
O1C K1 O3 115.73(13) . . ?
O1C K1 O4 156.80(11) . . ?
O1C K1 O5 60.04(10) . . ?
O1C K1 O21 116.23(10) . . ?
O1C K1 O1B 36.04(19) . . ?
O1C K1 O2B 81.1(2) . . ?
O1C K1 O3B 127.5(2) . . ?
O1C K1 O4B 143.99(18) . . ?
O1C K1 O5B 86.47(17) . . ?
O1C K1 O6B 27.74(16) . . ?
O2C K1 H17a 88.4(2) . . ?
O2C K1 O1 58.20(15) . . ?
O2C K1 O2 13.93(12) . . ?
O2C K1 O3 60.24(11) . . ?
O2C K1 O4 117.39(10) . . ?
O2C K1 O5 114.95(15) . . ?
O2C K1 O21 168.81(14) . . ?
O2C K1 O1B 38.5(2) . . ?
O2C K1 O2B 18.4(2) . . ?
O2C K1 O3B 72.6(2) . . ?
O2C K1 O4B 131.69(17) . . ?
O2C K1 O5B 138.5(2) . . ?
O2C K1 O6B 88.60(19) . . ?
O2C K1 O1C 62.82(16) . . ?
O3C K1 H17a 80.38(11) . . ?
O3C K1 O1 111.85(10) . . ?
O3C K1 O2 56.22(11) . . ?
O3C K1 O3 11.69(7) . . ?
O3C K1 O4 57.13(10) . . ?
O3C K1 O5 136.78(8) . . ?
O3C K1 O21 115.62(10) . . ?
O3C K1 O1B 86.81(17) . . ?
O3C K1 O2B 44.3(2) . . ?
O3C K1 O3B 15.41(19) . . ?
O3C K1 O4B 73.92(18) . . ?
O3C K1 O5B 127.87(16) . . ?
O3C K1 O6B 139.08(16) . . ?
O3C K1 O1C 121.14(14) . . ?
O3C K1 O2C 60.82(14) . . ?
C38 O1 K1 121.83(17) . . ?
C49 O1 K1 120.74(15) . . ?
C49 O1 C38 112.7(2) . . ?
C39 O2 K1 104.3(3) . . ?
C40 O2 K1 100.8(2) . . ?
C40 O2 C39 109.0(3) . . ?
C41 O3 K1 113.8(5) . . ?
C42 O3 K1 116.06(16) . . ?
C42 O3 C41 102.9(4) . . ?
C43 O4 K1 116.44(10) . . ?
C44 O4 K1 116.76(10) . . ?
C44 O4 C43 111.59(15) . . ?
C47 O5 K1 114.31(8) . . ?
C48 O5 K1 109.86(11) . . ?
C48 O5 C47 110.55(13) . . ?
C45 O21 K1 114.35(9) . . ?
C46 O21 K1 112.65(9) . . ?
C46 O21 C45 113.55(13) . . ?
H38a C38 O1 110.10(17) . . ?
H38b C38 O1 110.10(15) . . ?
H38b C38 H38a 108.4 . . ?
C39 C38 O1 108.0(3) . . ?
C39 C38 H38a 110.1(3) . . ?
C39 C38 H38b 110.1(3) . . ?
C38 C39 O2 102.7(4) . . ?
H39a C39 O2 111.2(3) . . ?
H39a C39 C38 111.2(3) . . ?
H39b C39 O2 111.2(3) . . ?
H39b C39 C38 111.2(2) . . ?
H39b C39 H39a 109.1 . . ?
H40a C40 O2 109.71(18) . . ?
H40b C40 O2 109.7(2) . . ?
H40b C40 H40a 108.2 . . ?
C41 C40 O2 109.8(5) . . ?
C41 C40 H40a 109.7(5) . . ?
C41 C40 H40b 109.7(4) . . ?
C40 C41 O3 111.1(8) . . ?
H41a C41 O3 109.4(3) . . ?
H41a C41 C40 109.4(4) . . ?
H41b C41 O3 109.4(4) . . ?
H41b C41 C40 109.4(5) . . ?
H41b C41 H41a 108.0 . . ?
H42a C42 O3 111.04(13) . . ?
H42b C42 O3 111.04(16) . . ?
H42b C42 H42a 109.0 . . ?
C43 C42 O3 103.6(2) . . ?
C43 C42 H42a 111.04(10) . . ?
C43 C42 H42b 111.04(11) . . ?
C42 C43 O4 109.33(17) . . ?
H43a C43 O4 109.81(9) . . ?
H43a C43 C42 109.81(11) . . ?
H43b C43 O4 109.81(11) . . ?
H43b C43 C42 109.81(12) . . ?
H43b C43 H43a 108.3 . . ?
H44a C44 O4 110.09(9) . . ?
H44b C44 O4 110.09(9) . . ?
H44b C44 H44a 108.4 . . ?
C45 C44 O4 108.07(15) . . ?
C45 C44 H44a 110.09(10) . . ?
C45 C44 H44b 110.09(9) . . ?
C44 C45 O21 112.57(13) . . ?
H45a C45 O21 109.08(9) . . ?
H45a C45 C44 109.08(10) . . ?
H45b C45 O21 109.08(9) . . ?
H45b C45 C44 109.08(10) . . ?
H45b C45 H45a 107.8 . . ?
H46a C46 O21 110.13(8) . . ?
H46b C46 O21 110.13(8) . . ?
H46b C46 H46a 108.4 . . ?
C47 C46 O21 107.87(13) . . ?
C47 C46 H46a 110.13(8) . . ?
C47 C46 H46b 110.13(9) . . ?
C46 C47 O5 108.98(12) . . ?
H47a C47 O5 109.89(8) . . ?
H47a C47 C46 109.89(9) . . ?
H47b C47 O5 109.89(9) . . ?
H47b C47 C46 109.89(9) . . ?
H47b C47 H47a 108.3 . . ?
H48a C48 O5 109.67(10) . . ?
H48b C48 O5 109.67(10) . . ?
H48b C48 H48a 108.2 . . ?
C49 C48 O5 109.97(15) . . ?
C49 C48 H48a 109.67(13) . . ?
C49 C48 H48b 109.67(11) . . ?
C48 C49 O1 112.50(17) . . ?
H49a C49 O1 109.10(14) . . ?
H49a C49 C48 109.10(13) . . ?
H49b C49 O1 109.10(14) . . ?
H49b C49 C48 109.10(11) . . ?
H49b C49 H49a 107.8 . . ?
C38B O1B K1 115.8(7) . . ?
C49B O1B K1 100.9(6) . . ?
C49B O1B C38B 116.2(9) . . ?
C39B O2B K1 117.0(8) . . ?
C40B O2B K1 114.4(8) . . ?
C40B O2B C39B 112.4(10) . . ?
C41B O3B K1 113.5(7) . . ?
C42B O3B K1 109.9(6) . . ?
C42B O3B C41B 111.0(9) . . ?
C43B O4B K1 121.5(6) . . ?
C44B O4B K1 118.4(6) . . ?
C44B O4B C43B 112.3(7) . . ?
C45B O5B K1 103.5(6) . . ?
C46B O5B K1 109.7(5) . . ?
C46B O5B C45B 112.2(7) . . ?
C47B O6B K1 116.1(6) . . ?
C48B O6B K1 124.3(7) . . ?
C48B O6B C47B 113.2(9) . . ?
H38c C38B O1B 109.5(6) . . ?
H38d C38B O1B 109.5(6) . . ?
H38d C38B H38c 108.1 . . ?
C39B C38B O1B 110.5(10) . . ?
C39B C38B H38c 109.5(7) . . ?
C39B C38B H38d 109.5(7) . . ?
C38B C39B O2B 111.6(10) . . ?
H39c C39B O2B 109.3(7) . . ?
H39c C39B C38B 109.3(7) . . ?
H39d C39B O2B 109.3(7) . . ?
H39d C39B C38B 109.3(7) . . ?
H39d C39B H39c 108.0 . . ?
H40c C40B O2B 109.7(8) . . ?
H40d C40B O2B 109.7(8) . . ?
H40d C40B H40c 108.2 . . ?
C41B C40B O2B 109.8(11) . . ?
C41B C40B H40c 109.7(8) . . ?
C41B C40B H40d 109.7(7) . . ?
C40B C41B O3B 106.6(10) . . ?
H41c C41B O3B 110.4(6) . . ?
H41c C41B C40B 110.4(8) . . ?
H41d C41B O3B 110.4(6) . . ?
H41d C41B C40B 110.4(7) . . ?
H41d C41B H41c 108.6 . . ?
H42c C42B O3B 109.7(6) . . ?
H42d C42B O3B 109.7(6) . . ?
H42d C42B H42c 108.2 . . ?
C43B C42B O3B 109.9(9) . . ?
C43B C42B H42c 109.7(6) . . ?
C43B C42B H42d 109.7(6) . . ?
C42B C43B O4B 110.2(8) . . ?
H43c C43B O4B 109.6(5) . . ?
H43c C43B C42B 109.6(6) . . ?
H43d C43B O4B 109.6(5) . . ?
H43d C43B C42B 109.6(6) . . ?
H43d C43B H43c 108.1 . . ?
H44c C44B O4B 110.0(5) . . ?
H44d C44B O4B 110.0(5) . . ?
H44d C44B H44c 108.4 . . ?
C45B C44B O4B 108.5(8) . . ?
C45B C44B H44c 110.0(6) . . ?
C45B C44B H44d 110.0(5) . . ?
C44B C45B O5B 110.5(8) . . ?
H45c C45B O5B 109.6(5) . . ?
H45c C45B C44B 109.6(6) . . ?
H45d C45B O5B 109.6(5) . . ?
H45d C45B C44B 109.6(6) . . ?
H45d C45B H45c 108.1 . . ?
H46c C46B O5B 110.4(5) . . ?
H46d C46B O5B 110.4(5) . . ?
H46d C46B H46c 108.6 . . ?
C47B C46B O5B 106.4(8) . . ?
C47B C46B H46c 110.4(6) . . ?
C47B C46B H46d 110.4(6) . . ?
C46B C47B O6B 110.7(9) . . ?
H47c C47B O6B 109.5(6) . . ?
H47c C47B C46B 109.5(6) . . ?
H47d C47B O6B 109.5(5) . . ?
H47d C47B C46B 109.5(6) . . ?
H47d C47B H47c 108.1 . . ?
H48c C48B O6B 109.6(6) . . ?
H48d C48B O6B 109.6(6) . . ?
H48d C48B H48c 108.125070480(15) . . ?
C49B C48B O6B 110.3(11) . . ?
C49B C48B H48c 109.6(7) . . ?
C49B C48B H48d 109.6(7) . . ?
C48B C49B O1B 110.1(10) . . ?
H49c C49B O1B 109.6(6) . . ?
H49c C49B C48B 109.6(7) . . ?
H49d C49B O1B 109.6(6) . . ?
H49d C49B C48B 109.6(7) . . ?
H49d C49B H49c 108.2 . . ?
C38C O1C K1 115.1(4) . . ?
C39C O2C K1 113.4(4) . . ?
C40C O2C K1 118.5(3) . . ?
C40C O2C C39C 99.2(5) . . ?
C41C O3C K1 116.9(8) . . ?
H38e C38C O1C 109.2(4) . . ?
H38f C38C O1C 109.2(4) . . ?
H38f C38C H38e 107.9 . . ?
C39C C38C O1C 112.1(6) . . ?
C39C C38C H38e 109.2(5) . . ?
C39C C38C H38f 109.2(6) . . ?
C38C C39C O2C 107.1(6) . . ?
H39e C39C O2C 110.3(4) . . ?
H39e C39C C38C 110.3(4) . . ?
H39f C39C O2C 110.3(4) . . ?
H39f C39C C38C 110.3(6) . . ?
H39f C39C H39e 108.5 . . ?
H40e C40C O2C 109.8(4) . . ?
H40f C40C O2C 109.8(3) . . ?
H40f C40C H40e 108.3 . . ?
C41C C40C O2C 109.2(8) . . ?
C41C C40C H40e 109.8(6) . . ?
C41C C40C H40f 109.8(8) . . ?
C40C C41C O3C 119.4(13) . . ?
H41e C41C O3C 107.5(7) . . ?
H41e C41C C40C 107.5(7) . . ?
H41f C41C O3C 107.5(7) . . ?
H41f C41C C40C 107.5(6) . . ?
H41f C41C H41e 107.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C1 C2 C3 2.39(9) . . . . ?
Si1 C1 C2 C5 -176.22(6) . . . . ?
Si1 C4 C3 C2 1.09(9) . . . . ?
Si1 C4 C3 C11 -177.05(7) . . . . ?
Si2 C1 C2 C3 176.95(9) . . . . ?
Si2 C1 C2 C5 -1.66(12) . . . . ?
Si3 C4 C3 C2 -170.38(9) . . . . ?
Si3 C4 C3 C11 11.48(12) . . . . ?
Si4 N1 C23 N2 -4.69(7) . . . . ?
Si4 N1 C23 C24 173.57(6) . . . . ?
Si4 N1 C30 C31 11.73(12) . . . . ?
Si4 N1 C30 C32 -105.61(12) . . . . ?
Si4 N1 C30 C33 130.34(12) . . . . ?
Si4 N2 C23 N1 4.66(7) . . . . ?
Si4 N2 C23 C24 -173.57(6) . . . . ?
Si4 N2 C34 C35 -31.01(12) . . . . ?
Si4 N2 C34 C36 -149.82(12) . . . . ?
Si4 N2 C34 C37 87.34(12) . . . . ?
Si4 C23 N1 C30 -175.12(8) . . . . ?
Si4 C23 N2 C34 161.57(8) . . . . ?
N1 C23 N2 C34 166.23(9) . . . . ?
N1 C23 C24 C25 91.08(14) . . . . ?
N1 C23 C24 C29 -87.88(14) . . . . ?
N2 C23 C24 C25 -91.02(14) . . . . ?
N2 C23 C24 C29 90.02(14) . . . . ?
C1 C2 C3 C4 -2.52(12) . . . . ?
C1 C2 C3 C11 175.70(10) . . . . ?
C1 C2 C5 C6 -63.02(13) . . . . ?
C1 C2 C5 C10 117.33(12) . . . . ?
C2 C3 C11 C12 -79.40(11) . . . . ?
C2 C3 C11 C16 101.20(11) . . . . ?
C2 C5 C6 C7 179.16(11) . . . . ?
C2 C5 C10 C9 -179.37(11) . . . . ?
C3 C11 C12 C13 -178.16(11) . . . . ?
C3 C11 C16 C15 178.46(11) . . . . ?
C5 C6 C7 C8 0.65(14) . . . . ?
C5 C10 C9 C8 -0.23(14) . . . . ?
C6 C7 C8 C9 0.11(16) . . . . ?
C7 C8 C9 C10 -0.32(16) . . . . ?
C11 C12 C13 C14 -0.50(14) . . . . ?
C11 C16 C15 C14 -0.10(14) . . . . ?
C12 C13 C14 C15 -0.57(15) . . . . ?
C13 C14 C15 C16 0.88(16) . . . . ?
C23 C24 C25 C26 -178.32(14) . . . . ?
C23 C24 C29 C28 178.79(12) . . . . ?
C24 C25 C26 C27 -0.59(18) . . . . ?
C24 C29 C28 C27 -0.33(16) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C27 C28 C29 0.38(19) . . . . ?
K1 O1 C38 C39 -31.1(3) . . . . ?
K1 O1 C49 C48 22.63(18) . . . . ?
K1 O2 C39 C38 -70.0(2) . . . . ?
K1 O2 C40 C41 70.8(5) . . . . ?
K1 O3 C41 C40 -26.9(3) . . . . ?
K1 O3 C42 C43 58.41(18) . . . . ?
K1 O4 C43 C42 45.60(12) . . . . ?
K1 O4 C44 C45 -46.00(10) . . . . ?
K1 O5 C47 C46 -51.19(10) . . . . ?
K1 O5 C48 C49 58.04(11) . . . . ?
K1 O21 C45 C44 -48.13(11) . . . . ?
K1 O21 C46 C47 -51.74(9) . . . . ?
K1 O1B C38B C39B -33.8(7) . . . . ?
K1 O1B C49B C48B -68.6(7) . . . . ?
K1 O2B C39B C38B -59.1(8) . . . . ?
K1 O2B C40B C41B -43.9(7) . . . . ?
K1 O3B C41B C40B -58.9(8) . . . . ?
K1 O3B C42B C43B 53.9(6) . . . . ?
K1 O4B C43B C42B 33.6(6) . . . . ?
K1 O4B C44B C45B -21.1(6) . . . . ?
K1 O5B C45B C44B -67.1(6) . . . . ?
K1 O5B C46B C47B 68.1(6) . . . . ?
K1 O6B C47B C46B 25.8(6) . . . . ?
K1 O6B C48B C49B -18.0(7) . . . . ?
K1 O1C C38C C39C 46.3(6) . . . . ?
K1 O2C C39C C38C 47.1(5) . . . . ?
K1 O2C C40C C41C -44.8(9) . . . . ?
K1 O3C C41C C40C -12.8(3) . . . . ?
O1 C38 C39 O2 69.0(3) . . . . ?
O1 C49 C48 O5 -54.9(2) . . . . ?
O2 C40 C41 O3 -32.0(4) . . . . ?
O3 C42 C43 O4 -66.71(18) . . . . ?
O4 C44 C45 O21 63.20(15) . . . . ?
O5 C47 C46 O21 69.83(13) . . . . ?
O1B C38B C39B O2B 61.2(11) . . . . ?
O1B C49B C48B O6B 63.9(10) . . . . ?
O2B C40B C41B O3B 70.0(13) . . . . ?
O3B C42B C43B O4B -59.3(9) . . . . ?
O4B C44B C45B O5B 62.0(8) . . . . ?
O5B C46B C47B O6B -62.2(8) . . . . ?
O1C C38C C39C O2C -62.0(7) . . . . ?
O2C C40C C41C O3C 37.2(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O1C C38C 0.004000 -0.005766 -0.003699 -0.004347
O1C C39C 0.004000 -0.039757 -0.005635 0.004903
O2C C38C 0.004000 -0.016014 0.003186 -0.010715
O2C C39C 0.004000 -0.014455 0.009185 0.011437
O2C C40C 0.004000 0.000652 -0.005297 0.007520
O2C C41C 0.004000 0.012522 -0.000318 -0.000879
O3C C40C 0.004000 0.011420 0.009625 0.002441
O3C C41C 0.004000 0.005445 -0.002554 -0.003922
C38C C39C 0.004000 -0.021299 -0.003534 0.017451
C39C C40C 0.004000 0.025858 -0.017082 0.024519
C40C C41C 0.004000 -0.002650 0.003271 -0.008347

